the goodman group
university of cambridge  


   publications

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Web of Science (formerly Publons)
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ORCID: 0000-0002-8693-9136

(191)
Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization
K. von Borries, H. Holmquist, M. Kosnik, K. V. Beckwith, O. Jolliet, J. M. Goodman, P. Fantke
Environ. Sci. Technol. 2023, 57, 18259-18270.
DOI: 10.1021/acs.est.3c05300

(190)
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
C. C. Lam, J. M. Goodman
Chem. Sci. 2023, 14, 12355-12365.
DOI: 10.1039/D3SC03009A

(189)
CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches
C. C. Lam, J. M. Goodman
J. Chem. Inf. Model. 2023, 63, 4364-4375.
DOI: 10.1021/acs.jcim.3c00649

(188)
Selective Functionalisation of 5-Methylcytosine by Organic Photoredox Catalysis
M. M. Simpson, C. C. Lam, J. M. Goodman, S. Balasubramanian
Angewandte Chemie 2023
DOI: 10.1002/anie.202304756

(187)
Interpreting vibrational circular dichroism spectra: the Cai•factor for absolute configuration with confidence
J. Lam, R. J. Lewis, J. M. Goodman
J. Cheminformatics 2023, 15, 36.
DOI: 10.1186/s13321-023-00706-y

(186)
Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm
D. S. Wigh, M. Tissot, P. Pasau, J. M. Goodman, A. A. Lapkin
J. Phys. Chem. A 2023, 127, 2628-2636.
DOI: 10.1021/acs.jpca.2c08250

(185)
MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning Representations
S. Lee, K. Ermanis, J. M. Goodman
Chemical Science, 2022, 13, 7204-7214.
DOI: 10.1039/D1SC06324C

(184)
Towards Quantifying the Uncertainty in In Silico Predictions using Bayesian Learning
T. E. H. Allen, A. M. Middleton, J. M Goodman, P. J. Russell, P. Kukic, S. Gutsell
Computational Toxicology, 2022, 23, 100228.
DOI: 10.1016/j.comtox.2022.100228

(183)
Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway
C. C. Lam, J. M. Goodman
Organic Chemistry Frontiers, 2022, 9, 3730-3738.
DOI: 10.1039/D2QO00354F

(182)
RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops
C. J. Swain, J. G. Frey, J. M. Goodman
Pure and Applied Chemistry, 2022, 94, 677-686.
DOI: 10.1515/pac-2021-1003

(181)
Analysing a billion reactions with the RInChI
J. M. Goodman, G. Blanke, H. Kraut
Pure and Applied Chemistry, 2022, 94, 643-655.
DOI: 10.1515/pac-2021-2008

(180)
The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules
A. Howarth, J. M. Goodman
Chemical Science 2022, 13, 3507-3518.
DOI: 10.1039/D1SC04406K
Chemistry World: News

(179)
A review of molecular representation in the age of machine learning
D. S. Wigh, J. M. Goodman, A. A. Lapkin
WIREs Comput Mol Sci 2022;e1603
DOI: 10.1002/wcms.1603

(178)
N-triflylphosphoramides: Highly Acidic Catalysts for Asymmetric Transformations
G. Caballero-García, J. M. Goodman
Org. Biomol. Chem. 2021, 19, 9565-9618.
DOI: 10.1039/D1OB01708J

(177)
Mechanistically driven identification of novel structural alerts for mitochondrial toxicity
C. Gong, K. R. Przybylak, J. M. Goodman
Computational Toxicology 2021, 20, 100183
DOI: 10.1016/j.comtox.2021.100183

(176)
InChI version 1.06: now more than 99.99% reliable
J. M Goodman, I. Pletnev, P Thiessen, E. Bolton, S. R. Heller
J. Cheminformatics 2021, 13, 40
DOI: 10.1186/s13321-021-00517-z

(175)
CATMoS: Collaborative Acute Toxicity Modeling Suite
K. Mansouri, A. L. Karmaus, J. Fitzpatrick, G. Patlewicz, P. Pradeep, D. Alberga, N. Alepee, T. E. H. Allen, D. Allen, V. M. Alves, C. H. Andrade, T. R. Auernhammer, D. Ballabio, S. Bell, E. Benfenati, S. Bhattacharya, J. V. Bastos, S. Boyd, J. B. Brown, S. J. Capuzzi, Y. Chushak, H. Ciallella, A. M. Clark, V. Consonni, P. R. Daga, S. Ekins, S. Farag, M. Fedorov, D. Fourches, D. Gadaleta, F. Gao, J. M. Gearhart, G. Goh, J. M. Goodman, F. Grisoni, C. M. Grulke, T. Hartung, M. Hirn, P. Karpov, A. Korotcov, G. J. Lavado, M. Lawless, X. Li, T. Luechtefeld, F. Lunghini, G. F. Mangiatordi, G. Marcou, D. Marsh, T. Martin, A. Mauri, E. N. Muratov, G. J. Myatt, D.-T. Nguyen, O. Nicolotti, R. Note, P. Pande, A. K. Parks, T. Peryea, A. H. Polash, R. Rallo, A. Roncaglioni, C. Rowlands, P. Ruiz, D. P. Russo, A. Sayed, R. Sayre, T. Sheils, C. Siegel, A. C. Silva, A. Simeonov, S. Sosnin, N. Southall, J. Strickland, Y. Tang, B. Teppen, I. V. Tetko, D. Thomas, V. Tkachenko, R. Todeschini, C. Toma, I. Tripodi, D. Trisciuzzi, A. Tropsha, A. Varnek, K. Vukovic, Z. Wang, L. Wang, K. M. Waters, A. J. Wedlake, S. J. Wijeyesakere, D. Wilson, Z. Xiao, H. Yang, G. Zahoranszky-Kohalmi, A. V. Zakharov, F. F. Zhang, Z. Zhang, T. Zhao, H. Zhu, K. M. Zorn, W. Casey, N. C. Kleinstreuer
Environmental Health Perspectives 2021, 129, #4, 047013.
DOI: 10.1289/EHP8495

(174)
VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory
S. Lee, J. M. Goodman
Org. Biomol. Chem. 2021, 19, 3940 - 3947.
DOI: 10.1039/D1OB00234A

(173)
Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models
M.W.H. Wang, J.M. Goodman, T. E. H. Allen
Chem. Res. Toxicol. 2021, 34, 217–239.
DOI: 10.1021/acs.chemrestox.0c00316

(172)
Confidence in Inactive and Active Predictions from Structural Alerts
A.J. Wedlake, T.E.H. Allen, J.M. Goodman, S. Gutsell, P.J. Russell
Chem. Res. Toxicol. 2020, 33, 3010–3022.
DOI: 10.1021/acs.chemrestox.0c00332

(171)
A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid Catalyzed Enantioselective Minisci Reaction
K. Ermanis, A. C. Colgan, R. S. J. Proctor, B. W. Hadrys, R. J. Phipps, J. M. Goodman
J. Am. Chem. Soc. 2020, 142, 21091-21101.
DOI: 10.1021/jacs.0c09668

(170)
Neural Network Activation Similarity: A New Measure to Assist Decision Making in Chemical Toxicology
T.E.H. Allen, A.J. Wedlake, E. Gelzinyte, C. Gong, J.M. Goodman, S. Gutsell, P.J. Russell
Chemical Science 2020, 11, 7335-7348.
DOI: 10.1039/D0SC01637C

(169)
Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A
I. E. Ndukwe, X. Wang, N. Lam, K. Ermanis, K. Alexander, M. J. Bertin, G. E. Martin, G. Muir, I. Paterson, R. Britton, J. M. Goodman, E. J. N. Helfrich, J. Piel, W. Gerwick, R. T. Williamson
Chem. Commun. 2020, 56, 7565-7568.
DOI: 10.1039/D0CC03055D

(168)
In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays
T. E. H. Allen, M. Nelms, S. W. Edwards, J. M. Goodman, S. Gutsell, P. J. Russell
Environ. Sci. Technol. 2020, 54, 7461-7470.
DOI: 10.1021/acs.est.0c01105

(167)
Rapid Route-Finding for Bifurcating Organic Reactions
S. Lee, J. M. Goodman
J. Am. Chem. Soc. 2020, 142, 9210-9219.
DOI: 10.1021/jacs.9b13449

(166)
DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
A. Howarth, K. Ermanis, J. M. Goodman
Chemical Science 2020, 11, 4351-4359.
DOI: 10.1039/D0SC00442A
Chemistry World 6 April 2020
Nature Briefing 15 April 2020
Nature Chemistry - behind the paper

(165)
Charge-assisted phosph(V)azane anion receptors
A. J. Plajer, S. Lee, A. D. Bond, J. M. Goodman, D. S. Wright
Dalton Transactions 2020, 49, 3403-3407.
DOI: 10.1039/d0dt00489h

(164)
Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events
A. J. Wedlake, M. Folia, S. Piechota, T. E. H. Allen, J. M. Goodman, S. Gutsell, P. J. Russell
Chem. Res. Toxicol.. 2020, 33, 388-401.
DOI: 10.1021/acs.chemrestox.9b00325

(163)
Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure–Activity Relationships
T. E. H. Allen, J. M. Goodman, S. Gutsell, P. J. Russell
Chem. Res. Toxicol.. 2020, 33, 324-332.
DOI: 10.1021/acs.chemrestox.9b00136

(162)
Guest Binding via N-H...π-Bonding and Kinetic Entrapment by an Inorganic Macrocycle
A. J. Plajer, H.-C. Niu, S. Lee, J. M. Goodman, D. S. Wright
Angew. Chem. 2019, 58, 10655-10659.
DOI: 10.1002/anie.201905771

(161)
The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation
K. Ermanis, K. E. B. Parkes, T. Agback, J. M. Goodman
Org. Biomol. Chem. 2019, 17, 5886 - 5890.
DOI: 10.1039/c9ob00840c

(160)
BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection
J. P. Reid, K. Ermanis, J. M. Goodman
Chem. Commun. 2019, 55, 1778-1781.
DOI: 10.1039/C8CC09344J

(159)
Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events
T. E. H. Allen, J. M. Goodman, S. Gutsell, P. J. Russell
Tox. Sci. 2018, 165, 213-223.
DOI: 10.1093/toxsci/kfy144

(158)
Using Transition State Modeling To Predict Mutagenicity for Michael Acceptors
T. E. H. Allen, M. N. Grayson, J. M. Goodman, S. Gutsell, P. J. Russell
J. Chem. Inf. Model. 2018, 58, 1266–1271.
DOI: 10.1021/acs.jcim.8b00130

(157)
International chemical identifier for reactions (RInChI)
G. Grethe, G. Blanke, H. Kraut, J. M. Goodman
J. Cheminformatics 2018, 10, 22.
DOI: 10.1186/s13321-018-0277-8

(156)
A synthesis-enabled stereochemical assignment of the C1-C28 region of hemicalide
B. Y. Han, N. Y. S. Lam, C. I. MacGregor, J. M. Goodman, I. Paterson
Chem. Commun. 2018, 54, 3247 - 3250.
DOI: 10.1039/C8CC00933C

(155)
Doubling the Power of DP4 for Computational Structure Elucidation
K. Ermanis, K. E. B. Parkes, T. Agback, J. M. Goodman
Org. Biomol. Chem. 2017, 15, 8998-9007.
DOI: 10.1039/C7OB01379E

(154)
A possible extension to the RInChI as a means of providing machine readable process data
P.‐M. Jacob, T. Lan, J. M. Goodman, A. A. Lapkin
J Cheminform 2017, 9, 23
DOI: 10.1186/s13321-017-0210-6

(153)
Selecting Chiral BINOL-derived Phosphoric Acid Catalysts: General Model to Identify Steric Features Essential For Enantioselectivity
J. P. Reid, J. M. Goodman
Chem. Eur. J. 2017, 23, 14248-14260.
DOI: 10.1002/chem.201702019

(152)
Transfer Hydrogenation of ortho-Hydroxybenzophenone Ketimines Catalysed by BINOL-derived Phosphoric Acid Occurs by a 14-Membered Bifunctional Transition Structure
J. P. Reid, J. M. Goodman
Org. Biomol. Chem. 2017, 15, 6943-6947.
DOI: 10.1039/C7OB01345K

(151)
(Z)-Selective Takai olefination of salicylaldehydes
S. M. Geddis, C. E. Hagerman, W. R. J. D. Galloway, H. F. Sore, J. M. Goodman, D. R. Spring
Beilstein Journal of Organic Chemistry 2017, 13, 323-328.
DOI: 10.3762/bjoc.13.33

(150)
A History of the Molecular Initiating Event
T. E. H. Allen, J. M. Goodman, S. Gutsell, P. J. Russell
Chem. Res. Toxicol. 2016, 29, 2060-2070.
DOI: 10.1021/acs.chemrestox.6b00341

(149)
Using Molecular Initiating Events To Generate 2D Structure–Activity Relationships for Toxicity Screening
T. E. H. Allen, S. Liggi, J. M. Goodman, S. Gutsell, P. J. Russell
Chem. Res. Toxicol. 2016, 29, 1611-1627.
DOI: 10.1021/acs.chemrestox.6b00101

(148)
Goldilocks Catalysts: Computational Insights Into The Role Of The 3, 3' Substituents On The Selectivity of BINOL-derived Phosphoric Acid Catalysts
J. P. Reid, J. M. Goodman
J. Am. Chem. Soc. 2016, 138, 7910-7917.
DOI: 10.1021/jacs.6b02825
Highlighted as a JACS spotlight paper

(147)
A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines
J. P. Reid, L. Simon, J. M. Goodman
Acc. Chem. Res. 2016, 49, 1029-1041.
DOI: 10.1021/acs.accounts.6b00052

(146)
Expanding DP4: Application to drug compounds and automation
K. Ermanis, K. E. B. Parkes, T. Agback, J. M. Goodman
Org. Biomol. Chem. 2016, 14, 3943-3949.
DOI: 10.1039/C6OB00015K

(145)
Toward the stereochemical assignment and synthesis of hemicalide: DP4f GIAO-NMR analysis and synthesis of a reassigned C16–C28 subunit
C. I. MacGregor, B. Y. Han, J. M. Goodman, I. Paterson
Chem. Commun. 2016, 52, 4632-4635.
DOI: 10.1039/c6cc01074a

(144)
Dial-a-molecule workshop: computational prediction of reaction outcomes and optimum synthetic routes
K. J. Kilpin, J. M. Goodman, A. P. Johnson, R. J. Whitby
Chemistry Central Journal 2015, 9, 49.
DOI: 10.1186/s13065-015-0129-9

(143)
Mechanistic insights into a BINOL-derived phosphoric acid-catalyzed asymmetric Pictet-Spengler reaction
L. M. Overvoorde, M. N. Grayson, Y. Luo, J. M. Goodman
J. Org. Chem. 2015, 80, 2634-2640.
DOI: 10.1021/jo5028134

(142)
Asymmetric Boronate Addition to o-Quinone Methides: Ligand Exchange, Solvent Effects and Lewis Acid Catalysis
M. N. Grayson, J. M. Goodman
J. Org. Chem. 2015, 80, 2056-2061.
DOI: 10.1021/jo502616a

(141)
The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion
I. V. Komarov, S. Yanik, A. Y. Ishchenko, J. E. Davies, J. M. Goodman, A. J. Kirby
J. Am. Chem. Soc. 2015, 137, 926-930.
DOI: 10.1021/ja511460a

(140)
Base-Mediated Cascade Rearrangements of Aryl-Substituted Diallyl Ethers
J. P. Reid, C. A. McAdam, Adam J. S. Johnston, M. N. Grayson, J. M. Goodman, M. J. Cook
J. Org. Chem. 2015, 80, 1472-1498.
DOI: 10.1021/jo502403n

(139)
Defining Molecular Initiating Events in the Adverse Outcome Pathway Framework for Risk Assessment
T. E. H Allen, J. M. Goodman, S. Gutsell, P. J. Russell
Chemical Research in Toxicology 2014, 27, 2100-2112.
DOI: 10.1021/tx500345j

(138)
Synthesis of 2,3-O-benzyl-ribose and xylose and their equilibration
R. Jeffrey, G. Singh, P. G. J. Plaza-Alexander, N. Singh, J. M. Goodman, A. Bacchi, F. Punzo
Tetrahedron Asymmetry 2014, 25, 1424–1429.
DOI: 10.1016/j.tetasy.2014.09.004

(137)
The intrinsic aqueous solubility of indomethacin
J. Comer, S. Judge, D. Matthews, L. Towes, B. Falcone, J. Goodman, J. Dearden
ADMET & DMPK 2014, 2, 18-32.
DOI: 10.5599/admet.2.1.33

(136)
International chemical identifier for reactions (RInChI)
G. Grethe, J. M. Goodman, C. H. G. Allen
Journal of Cheminformatics 2013, 5, 45.
DOI: 10.1186/1758-2946-5-45

(135)
Reversal of facial selectivity in a thia-Claisen rearrangement by incorporation of a vinylic bromine substituent
A. R. Ellwood, A. J. Price Mortimer, J. M. Goodman, M. J. Porter
Org. Biomol. Chem. 2013, 11, 7530-7539.
DOI: 10.1039/C3OB41580E

(134)
Lewis Acid Catalysis and Ligand Exchange in the Asymmetric Binaphthol-Catalyzed Propargylation of Ketones
M. N. Grayson, J. M. Goodman J. Org. Chem. 2013, 78, 8796–8801.
DOI: 10.1021/jo401611q

(133)
Understanding the Mechanism of the Asymmetric Propargylation of Aldehydes Promoted by BINOL-Derived Catalysts
M. N. Grayson, J. M. Goodman J. Am. Chem. Soc. 2013, 135, 6142-6148.
DOI: 10.1021/ja3122137

(132)
Organocatalytic Domino Reaction of Cyanosulfones: Access to Complex Cyclohexane Systems with Quaternary Carbon Centers
S. Rajkumar, K. Shankland, J. M. Goodman, A. J. A. Cobb Org. Lett. 2013, 15, 1386-1389.
DOI: 10.1021/ol400356k

(131)
The formation of high-purity isocyanurate through proazaphosphatrane-catalysed isocyanate cyclo-trimerisation: computational insights
J. N. Gibb, J. M. Goodman Org. Biomol. Chem. 2013, 11, 90-97.
DOI: 10.1039/C2OB26547H

(130)
The mechanism of the amination of β-keto esters by azadicarboxylates catalyzed by an axially chiral guanidine: acyclic keto esters react through an E enolate.
L. Simon, J. M. Goodman J. Am. Chem. Soc. 2012, 134, 16869-16876.
DOI: 10.1021/ja307712y

(129)
In Silico Inspired Total Synthesis of (-)-Dolabriferol
R. H. Currie, J. M. Goodman Angew. Chem. 2012, 51, 4695-4697.
DOI: 10.1002/anie.201109080
More information...
Computational Chemistry Highlights

(128)
1,3-Dipolar cycloaddition of nitrones with phenylvinyl sulfone. An experimental and theoretical study
M. Flores, P. Garcia, N. M. Garrido, C. T. Nieto, P. Basabe, I. S. Marcos, F. Sanz-Gonzalez, J. M. Goodman, D. Diez Tetrahedron Asymmetry 2012, 23, 76-85.
DOI: 10.1016/j.tetasy.2012.01.006

(127)
The molecular basis for selective inhibition of unconventional mRNA splicing by an IRE1-binding small molecule
B. C. S. Cross, P. J. Bond, P. G. Sadowski, B. K. Jhad, J. Zak, J. M. Goodman, R. H. Silverman, T. A. Neubert, I. R. Baxendale, D. Ron, H. P. Harding PNAS 2012, 109, E869-E878.
DOI: 10.1073/pnas.1115623109

(126)
Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes
M. N. Grayson, S. C. Pellegrinet, J. M. Goodman J. Am. Chem. Soc. 2012, 134, 2716-2722.
DOI: 10.1021/ja210200d
JACS Image Challenge
More information...

(125)
Hydrogen-bond stabilization in oxyanion holes: grand jete to three dimensions
L. Simon and J. M. Goodman Org. Biomol. Chem. 2012, 10, 1905-1913.
DOI: 10.1039/C2OB06717J
More information...

(124)
Structure-Activity Studies of the Pelorusides: New Congeners and Semi-Synthetic Analogues
A. J. Singh, P. T. Northcote, P. Teesdale-Spittle, J. H. Miller, I. Paterson, M. Razzak, J. M. Goodman, A. Wilmes and T. N. Gaitanos Org. Biomol. Chem. 2011, 9, 4456-4466.
DOI: 10.1039/C0OB01127D

(123)
A Model for the Enantioselectivity of Imine Reactions Catalyzed by BINOL-Phosphoric Acid Catalysts
L. Simon and J. M. Goodman J. Org. Chem. 2011, 76, 1775-1788.
DOI: 10.1021/jo102410r

(122)
Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis
M. V. Fedorov, J. M. Goodman, D. Nerukh and S. Schumm Phys. Chem. Chem. Phys. 2011, 13, 2294-2299.
DOI: 10.1039/C0CP01705A
Selected for the AIP's Virtual Journal in Biological Physics Research

(121)
How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
L. Simon and J. M. Goodman Org. Biomol. Chem. 2011, 9, 689-700.
DOI: 10.1039/C0OB00477D
Front cover article for Issue 3, 2011

(120)
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
S. G. Smith and J. M. Goodman J. Am. Chem. Soc. 2010, 132, 12946-12959.
DOI: 10.1021/ja105035r
Chemistry World, September 2010
Article highlighted in C&EN September 6th 2010 edition, p58
spectroscopyNOW
Computational Organic Chemistry

(119)
Proline-catalyzed aldol reactions of cyclic diketones: fluorine modifies pathways as well as transition states
J. Diaz and J. M. Goodman Tetrahedron 2010, 66, 8021-8028.
DOI: 10.1016/j.tet.2010.08.003

(118)
Synthetic and computational studies on the tricarboxylate core of 6,7-dideoxysqualestatin H5 involving a carbonyl ylide cycloaddition-rearrangement
D. M. Hodgson, C. Villalonga-Barber, J. M. Goodman and S. C. Pellegrinet Org. Biomol. Chem. 2010, 8, 3975-3984.
DOI: 10.1039/c004496b

(117)
The Stereochemical Assignment of Acyclic Polyols: A Computational Study of the NMR Data of a Library of Stereopentad Sequences from Polyketide Natural Products
S. G. Smith, J. A. Channon, I. Paterson and J. M. Goodman Tetrahedron 2010, 66, 6437-6444.
DOI: 10.1016/j.tet.2010.06.022

(116)
Enzyme Catalysis by Hydrogen Bonds: The Balance between Transition State Binding and Substrate Binding in Oxyanion Holes
L. Simon and J. M. Goodman J. Org. Chem 2010, 75, 1831-1840.
DOI: 10.1021/jo901503d
Chemistry World, February 2010, p30
Reactive Chemistry Blog
Computational Organic Chemistry Blog
Blogs in: Russia, Korea (2), Indonesia (2) and China
Article highlighted in C&EN January 18th 2010 edition, p24.

(115)
DFT Study on the Factors Determining the Enantioselectivity of Friedel−Crafts Reactions of Indole with N-Acyl and N-Tosylimines Catalyzed by BINOL−Phosphoric Acid Derivatives
L. Simon and J. M. Goodman J. Org. Chem 2010, 75, 589-597.
DOI: 10.1021/jo902120s

(114)
The regioselective photochemical rearrangement of α-[PNtBu]4
H. Bladt, S. Gonzalez Calera, J. M. Goodman, R. J. Less, V. Naseri, A, Steiner and D. S. Wright Chem. Commun. 2009, 6637 - 6639.
DOI: 10.1039/b914370j

(113)
To Switch or Not To Switch: The Effects of Potassium and Sodium Ions on α-Poly-L-glutamate Conformations in Aqueous Solutions
M. V. Fedorov, J. M. Goodman and S. Schumm J. Am. Chem. Soc. 2009, 131, 10854-10856.
DOI: 10.1021/ja9030374

(112)
Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607.
DOI: 10.1021/jo900408d
CP3 calculation

(111)
Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2009, 49, 944-955.
DOI: 10.1021/ci900009f
Data online
Amongst J. Chem. Inf. Model. most read articles 2009-2010

(110)
A route to enantiomerically pure 5-(2'-hydroxyethyl)cyclopent-2-en-1-ol and its absolute configuration by Mosher esters
H. Chen, S. Nagabandi, S. Smith, J. M. Goodman and E. Plettner Tetrahedron Asymmetry 2009, 20, 449-456.
DOI: 10.1016/j.tetasy.2009.02.007

(109)
Mechanism of BINOL-Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines
L. Simon and J. M. Goodman J. Am. Chem. Soc. 2009. 131, 4070-4077.
DOI: 10.1021/ja808715j
A sketch accounts for the sense of stereochemical induction
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(108)
Synthetic Studies on Siphonariid Polypropionates: Synthesis and Isomerization of the Caloundrin B Trioxaadamantane Ring System
G. E. Beye, J. M. Goodman and D. E. Ward Org. Lett. 2009, 11, 1373-1376.
DOI: 10.1021/ol900192q

(107)
Joining the crown family; the tetrameric, O-bridged macrocycle [{P(μ-NtBu)}2(μ-O)]4
S. Gonzalez Calera, D. J. Eisler, J. M. Goodman, M. McPartlin, S. Singh and D. S. Wright Dalton Transactions 2009, 1293-1296.
DOI: 10.1039/b900268p

(106)
Findings of the Challenge To Predict Aqueous Solubility
A. J. Hopfinger, E. X. Esposito, A. Llinas, R. C. Glen, and J. M. Goodman J. Chem. Inf. Model. 2009, 49, 1-5.
DOI: 10.1021/ci800436c

(105)
What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts?
L. Simon and J. M. Goodman, Org. Biomol. Chem. 2009, 7, 483-487.
DOI: 10.1039/b817283h
In this reaction, the thiourea catalyst does not do the obvious thing...
More information...

(104)
The effect of sodium chloride on poly-L-glutamate conformation
M. V. Fedorov, J. M. Goodman and S. Schumm, Chem. Commun. 2009, 896-898.
DOI: 10.1039/b816055d
Hot article; Front Cover
Article discussed in C&EN December 15th edition, p29.

(103)
Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation?
R. S. Paton, J. M. Goodman and S. C. Pellegrinet Org. Lett. 2009, 11, 37-40.
DOI: 10.1021/ol802270u
Brønsted acid and Lewis acid activation both look plausible, but only one of them is important to the mechanism.
More information...

(102)
Conformational changes of trialanine in sodium halide solutions: an in silico study
M. V. Fedorov, J. M. Goodman, V. V. Kolombet, S. Schumm, and I. M. Socorro J. Mol. Liq. 2009, 147, 117-123.
DOI: 10.1016/j.molliq.2008.10.004

(101)
Enantiopure 2-Substituted Glyceraldehyde Derivatives by Aza-Claisen Rearrangement or C-Alkylation of Enamines
K. L. Bridgwood, C. C. Tzschucke, M. O'Brien, S. Wittrock, J. M. Goodman, J. E. Davies, A. W. J. Logan, M. R. M. Hüttl, and S. V. Ley Org. Lett. 2008, 10, 4537-4540.
DOI: 10.1021/ol8018242

(100)
Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements?
A. Llinas, R. C. Glen, and J. M. Goodman J. Chem. Inf. Model. 2008, 48, 1289-1303.
DOI: 10.1021/ci800058v
Can you predict solubility?
More information...
Highlighted in C&E News July 28th, 2008, p14
Summary of findings is now available (PDF).

(99)
Dynamic Combinatorial Discovery of a [2]-Catenane and its Guest-Induced Conversion into a Molecular Square Host
K. R. West, R. F. Ludlow, P. T. Corbett, P. Besenius, F. M. Mansfeld, P. A. G. Cormack, D. C. Sherrington, J. M. Goodman, M. C. A. Stuart and S. Otto J. Am. Chem. Soc. 2008, 130, 10834-10835.
DOI: 10.1021/ja801508q
Welcome guest?
More information...

(98)
Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids
L. Simón and J. M. Goodman J. Am. Chem. Soc. 2008, 130, 8741-8747.
DOI: 10.1021/ja800793t
How is the enantioselectivity of imine reduction controlled by BINOL?
More information...

(97)
Theoretical Study of the Asymmetric Conjugate Alkenylation of Enones Catalyzed by Binaphthols
R. S. Paton, J. M. Goodman and S. C. Pellegrinet J. Org. Chem. 2008, 73, 5078-5089.
DOI: 10.1021/jo8007463
How do BINOL-derived ligands catalyse asymmetric conjugate alkenylation?
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(96)
Stereostructure Assignment of Flexible Five-Membered Rings by GIAO 13C NMR Calculations: Prediction of the Stereochemistry of Elatenyne
S. G. Smith, R. S. Paton, J. W. Burton, and J. M. Goodman J. Org. Chem. 2008, 73, 4053-4062.
DOI: 10.1021/jo8003138
Is it possible to use calculations of NMR spectral data to determine the structure of natural products?
More information...

(95)
Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen, and J. B. O. Mitchell Molecular Pharmaceutics 2008, 5, 266 - 279.
DOI: 10.1021/mp7000878
Most-Accessed Article: January-March 2008
Is it possible to calculate the solubility of a molecule from its structure?
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(94)
1,5-Anti Stereocontrol in the Boron-Mediated Aldol Reactions of β-Alkoxy Methyl Ketones: The Role of the Formyl Hydrogen Bond
R. S. Paton and J. M. Goodman J. Org. Chem. 2008, 73, 1253-1263.
DOI: 10.1021/jo701849x
How can 1,5 stereocontrol work?
More information...

(93)
Polymorph control: past, present and future
A. Llinas and J. M. Goodman Drug Discovery Today 2008, 13, 198-210.
DOI: 10.1016/j.drudis.2007.11.006
Is it possible to control polymorph formation?
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(92)
Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution
A. Llinas, J. C. Burley, T. J. Prior, R. C. Glen and J. M. Goodman Cryst. Growth Des. 2008, 8, 114-118.
DOI: 10.1021/cg700908m
Sparfloxacin shows concomitant polymorphism.
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(91)
The Mechanism of TBD-Catalyzed Ring-Opening Polymerization of Cyclic Esters
L. Simon and J. M. Goodman J. Org. Chem. 2007, 72, 9656-9662.
DOI: 10.1021/jo702088c
Why do some monomers polymerise, and other similar ones do not?
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(90)
Exploration of the Accessible Chemical Space of Acyclic Alkanes
R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2007, 47, 2124-2132.
DOI: 10.1021/ci700246b
Is it possible to make large alkanes?
More information...
The three structures on the third row of Figure 8 should be C20H42
The lower right-hand group in this row has an extra methylene and should be a tertiary-butyl group. Thank you to Anthony Lewis (https://orcid.org/0000-0002-0524-2215) for pointing this out.

(89)
Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study
M. V. Fedorov, J. M. Goodman and S. Schumm Phys. Chem. Chem. Phys. 2007, 9, 5423-5435.
DOI: 10.1039/b706564g

Hot Paper: Comments

(88)
Computational assessment of synthetic procedures
J. M. Goodman and I. M. Socorro J. Comp.-Aided Molecular Design 2007, 21, 351-357.
DOI: 10.1007/s10822-007-9120-4

(87)
Enantioselectivity in the boron aldol reactions of methyl ketones
R. S. Paton and J. M. Goodman Chem. Commun. 2007, 2124-2126.
DOI: 10.1039/b704786j

(86)
A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities
A. Llinàs, K. J. Box, J. C. Burley, R. C. Glen, and J. M. Goodman J. Appl. Cryst. 2007, 40, 379-381.
DOI: 10.1107/S0021889807007832

(85)
Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms
A. Llinàs, J. C. Burley, K. J. Box, R. C. Glen, and J. M. Goodman J. Med. Chem. 2007, 50, 979-983.
DOI: 10.1021/jm0612970

(84)
Structural, Solid-State NMR and Theoretical Studies of the Inverse Coordination of Lithium Chloride Using Group 13 Phosphide hosts
M. J. Duer, F. Garcia, J. M. Goodman, J. P. Hehn, R. A. Kowenicki, V. Naseri, M. McPartlin, M. L. Stead, R. Stein, and D. S. Wright Chem. Eur. J. 2007, 13, 1251-1260.
DOI: 10.1002/chem.200600781

(83)
The effect of haem in red and processed meat on the endogenous formation of N-nitroso compounds in the upper gastrointestinal tract
J. C. Lunn, G. Kuhnle, V. Mai, C. Frankenfeld, D. E. G. Shuker, R. C. Glen, J. M. Goodman, J. R. A. Pollock, and S. A. Bingham Carcinogenesis 2007, 28, 685-690.
DOI: 10.1093/carcin/bgl192

(82)
Amodiaquinium dichloride dihydrate from laboratory powder diffraction data
A. Llinas, L. Fabian, J. C. Burley, J. van de Streek and J. M. Goodman Acta Cryst. E 2006, 62, o4196-o4199.
DOI: 10.1107/S1600536806033691

(81)
Understanding the Origins of Remote Asymmetric Induction in the Boron Aldol Reactions of β-Alkoxy Methyl Ketones
R. S. Paton and J. M. Goodman Org. Lett. 2006, 8, 4299-4302.
DOI: 10.1021/ol061671q

(80)
Solvent Effects and Conformational Stability of a Tripeptide
M. V. Fedorov, S. Schumm and J. M. Goodman CompLife 2006, Lecture Notes in Bioinformatics 4216 2006, 141-149.
DOI: 10.1007/11875741_14

(79)
Asymmetric Conjugate Addition of Alkynylboronates to Enones: Rationale for the Intriguing Catalysis Exerted by Binaphthols
S. C. Pellegrinet and J. M. Goodman J. Am. Chem. Soc. 2006, 128, 3116-3117.
DOI: 10.1021/ja056727a

(78)
The ROBIA Program for Predicting Organic Reactivity
I. M. Socorro and J. M. Goodman J. Chem. Inf. Model. 2006, 46, 606-614.
DOI: 10.1021/ci050379e

(77)
Computer-assisted design of asymmetric 1,3-dipolar cycloadditions between dimethylvinylborane and chiral nitrones
J. Diaz, M. A. Silva, J. M. Goodman and S. C. Pellegrinet Tetrahedron 2005, 61, 10886-10893.
DOI: 10.1016/j.tet.2005.09.004

(76)
ROBIA: A Reaction Prediction Program
I. M. Socorro, K. Taylor and J. M. Goodman Org. Lett. 2005, 7, 3541-3544.
DOI: 10.1021/ol0512738

(75)
Intramolecular General Acid Catalysis of Phosphate Transfer. Nucleophilic Attack by Oxyanions on the PO32- Group
A. J. Kirby, N. Dutta-Roy, D. da Silva, J. M. Goodman, M. F. Lima, C. D. Roussev and F. Nome J. Am. Chem. Soc. 2005, 127, 7033-7040.
DOI: 10.1021/ja0502876

(74)
Selection of the cis and trans phosph(III)azane macrocycles [{P(μ-NtBu)}2(1-Y-2-NH-C6H4)]2(Y = O, S)
F. Garcia, J. M. Goodman, R. A. Kowenicki, M. McPartlin, L. Riera, M. A. Silva, A. Wirsing and D. S. Wright Dalton Transactions 2005, 10, 1764-1773.
DOI: 10.1039/b502200b

(73)
Computational evaluation of asymmetric Diels-Alder reactions of vinylboranes with chiral dienes
S. C. Pellegrinet, M. A. Silva and J. M. Goodman Tetrahedron Letters 2005, 46, 2461-2464.
DOI: 10.1016/j.tetlet.2005.02.050

(72)
Aziridinium ring opening: a simple ionic reaction pathway with sequential transition states
M. A. Silva and J. M. Goodman Tetrahedron Letters 2005, 46, 2067-2069.
DOI: 10.1016/j.tetlet.2005.01.142

(71)
What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made?
K. M. N. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87.
DOI: 10.1021/ci0497657
(highlighted in Most-Accessed Articles January-June, 2005)

(70)
Selection of a Pentameric host in the host-Guest Complexes {[{[P(μ-NtBu)]2(μ-NH)}5].I}-[Li(thf)4]+ and [{[P(μ-NtBu)]2(μ-NH)}5].HBr.THF
F. Garcia, J. M. Goodman, R. A. Kowenicki, I. Kuzu, M. McPartlin, M. A. Silva, L. Riera, A. D. Woods and D. S. Wright Chemistry - A European Journal, 2004, 10, 6066-6072.
DOI: 10.1002/chem.200400320

(69)
Experimental data checker: better information for organic chemists
S. E. Adams, J. M. Goodman, R. J. Kidd, A. D. McNaught, P. Murray-Rust, F. R. Norton, J. A. Townsend and C. A. Waudby Org. Biomol. Chem. 2004, 2, 3067-3070.
DOI: 10.1039/B411699M

(Applet)
highlighted in
(68)
Chemical documents: machine understanding and automated information extraction
J. A. Townsend, S. E. Adams, C. A. Waudby, V. K. de Souza, J. M. Goodman and P. Murray-Rust Org. Biomol. Chem. 2004, 2, 3294-3300.
DOI: 10.1039/b411033a

(67)
Chemistry on the world-wide-web: a ten year experiment
J. M. Goodman Org. Biomol. Chem. 2004, 2, 3222-3225.
DOI: 10.1039/b409956g

(66)
Theoretical Study on the Selectivity of Asymmetric Sulfur Ylide Epoxidation Reaction
M. A. Silva, B. R. Bellenie and J. M. Goodman Org. Lett. 2004, 6, 2559-2562.
DOI: 10.1021/ol0491641

(65)
A promising enantioselective Diels-Alder dienophile by computer-assisted rational design: 2,5-diphenyl-1-vinyl-borolane
S. C. Pellegrinet, M. A. Silva, and J. M. Goodman J. Comp.-Aided Mol. Design 2004, 18, 209-214.
DOI: 10.1023/b:JCAM.0000035200.30340.41

(64)
Sulfonium ylide epoxidation reactions: methylene transfer
B. R. Bellenie and J. M. Goodman Chem. Comm. 2004, 1076-1077.
DOI: 10.1039/b316653h

(63)
Investigation of conjugate addition/intramolecular nitrone dipolar cycloadditions and their use in the synthesis of dendrobatid alkaloid precursors
H. T. Horsley, A. B. Holmes, J. E. Davies, J. M. Goodman, M. A. Silva, S. I. Pascu and I. Collins Org. Biomol. Chem. 2004, 2, 1258-1265.
DOI: 10.1039/b402307b

(62)
Diels-Alder Reactions of Vinylboranes: A Computational Study on the Boron Substituent Effects
M. A. Silva, S. C. Pellegrinet and J. M. Goodman ARKIVOC 2003, X, 556-565.
DOI: 0.3998/ark.5550190.0004.a51
(PDF)

(61)
Stereochemical elucidation of the 1,4 polyketide amphidinoketide I
L. M. Walsh and J. M. Goodman Chem. Comm. 2003, 2616-2617.
DOI: 10.1039/b309104j

(60)
Rotavap Simulation and the Estimation of Boiling Points
C. R. Stewart and J. M. Goodman Chem. Comm. 2003, 2654-2655.
DOI: 10.1039/b309488j
(Rotavap simulation applet)
highlighted in: Reactive Reports December 2003, Issue 35.

(59)
QRC: A rapid method for connecting transition structures to reactants in the computational analysis of organic reactivity
M. A. Silva and J. M. Goodman Tetrahedron Letters 2003, 44, 8233-8236.
DOI: 10.1016/j.tetlet.2003.09.074

(Program and documentation)
Henry Rzepa's Blog

(58)
A tricycloheptane product in cationic rearrangements
J. E. Davies, I. Fleming and J. M. Goodman Organic and Biomolecular Chemistry 2003, 1, 3570-3571.
DOI: 10.1039/b309329h

(57)
How Accurate Is the Steady State Approximation?
L. O. Haustedt and J. M. Goodman J. Chem. Educ. 2003, 80, 839.
DOI: 10.1021/ed080p839.3
(Applet)

(56)
Controlling neighbouring group participation from thioacetals
M. Gibson, J. M. Goodman, L. J. Farrugia, and R. C. Hartley Tetrahedron Letters 2003, 44, 2841-2844.
DOI: 10.1016/S0040-4039(03)00440-4

(55)
A DFT study on the Regioselectivity of the Reaction of Dichloropropynylborane with Isoprene.
M. A. Silva, S. C. Pellegrinet and J. M. Goodman J. Org. Chem. 2003, 68, 4059-4066.
DOI: 10.1021/jo026821z

(54)
A Theoretical Study of the Reaction of Alkynylboranes with Butadiene: Competition between Cycloaddition and Alkynylboration
M. A. Silva, S. C. Pellegrinet and J. M. Goodman J. Org. Chem. 2002, 67, 8203-8209.
DOI: 10.1021/jo026324i

(53)
Sulfide-BF3.OEt2 mediated Baylis-Hillman reactions
L. M. Walsh, C. L.Winn and J. M. Goodman Tetrahedron Letters 2002, 43, 8219-8222.
DOI: 10.1016/S0040-4039(02)02053-1

(52)
A highly enantioselective one-pot sulfur ylide epoxidation reaction
C. L. Winn, B. R. Bellenie and J. M. Goodman Tetrahedron Letters 2002, 43, 5427-5430.
DOI: 10.1016/S0040-4039(02)01072-9

(51)
Nitrone cyclisations: the development of a semi-quantitative model from ab initio calculations
M. A. Silva and J. M. Goodman Tetrahedron 2002, 58, 3667-3671.
DOI: 10.1016/S0040-4020(02)00349-6

(50)
Site-Specific examination of secondary structure and orientation determination in membrane proteins: the peptidic 13C=18O group as a novel infrared probe
J. Torres, A. Kukol, J. M. Goodman and I. T. Arkin Biopolymers 2001, 59, 396-401.
DOI: 10.1002/1097-0282(200111)59:6<396::AID-BIP1044>3.0.CO;2-Y

(49)
The stereochemistry of glabrescol
B. R. Bellenie and J. M. Goodman Tetrahedron Letters 2001, 42, 7477-7479.
DOI: 10.1016/S0040-4039(01)01551-9

(48)
Studies on the formation of a tricyclic C2-symmetric sulfide
C. L. Winn and J. M. Goodman Tetrahedron Letters 2001, 42, 7091-7093.
DOI: 10.1016/S0040-4039(01)01455-1

(47)
Gas phase versus solution chemistry: on the reversal of regiochemistry of methylation of sp2- and sp3-nitrogens
J. S. Brodbelt, J. Isbell, J. M. Goodman, H. V. Secor and J. I. Seeman Tetrahedron Letters 2001, 42, 6949-6952.
DOI: 10.1016/S0040-4039(01)01419-8

(46)
Theoretical Evaluation of the Origin of the Regio- and Stereoselectivity in the Diels-Alder Reactions of Dialkylvinylboranes: Studies on the Reactions of Vinylborane, Dimethylvinylborane, and Vinyl-9-BBN with trans-Piperylene and Isoprene
S.C. Pellegrinet, M. A. Silva, and J. M. Goodman J. Am. Chem. Soc. 2001, 123, 8832-8837.
DOI: 10.1021/ja015838g

(45)
10-helical conformations in oxetane β-amino acid hexamers
T. D. W. Claridge, J. M. Goodman, A. Moreno, D. Angus, S. F. Barker, C. Taillefumier, M. P. Watterson and G. W. J. Fleet Tetrahedron Letters 2001, 42, 4251-4255.
DOI: 10.1016/S0040-4039(01)00661-X

(44)
Stereocontrol in a one-pot procedure for anionic oxy-Cope rearrangement followed by intramolecular aldol reaction
A. P. Rutherford, C. S. Gibb, R. C. Hartley and J. M. Goodman. J. Chem. Soc., Perkin Trans. 1, 2001, 1051-1061.
DOI: 10.1039/b010138i

(43)
Novel inhibitors of leishmanial dihydrofolate reductase
S. F. Chowdhury, R. Di Lucrezia, R. H. Guerrero, R. Brun, J. M. Goodman, L. M. Ruiz-Perez, D. G. Pacanowska and I. H. Gilbert Bioorganic and Medicinal Chemistry Letters, 2001, 11, 977-980.
DOI: 10.1016/S0960-894X(01)00089-0

(42)
A Double Ring Closing Metathesis Reaction in the Rapid, Enantioselective Synthesis of NK-1 Receptor Antagonists
D. J. Wallace, J. M. Goodman, D. J. Kennedy, A. J. Davies, C. J. Cowden, M. S. Ashwood, I. F. Cottrell, U.-H. Dolling, and P. J. Reider Org. Lett. 2001, 3, 671-674.
DOI: 10.1021/ol006958g

(41)
Some calculations for organic chemists: boiling point variation, Boltzmann factors and the Eyring equation
J. M. Goodman, P. D. Kirby, and L. O. Haustedt Tetrahedron Letters 2000, 41, 9879-9882.
DOI: 10.1016/S0040-4039(00)01754-8
(Applets)

(40)
Solutions for Chemistry: Synthesis of Experiment and Calculation
J. M. Goodman Phil Trans Roy Soc. 2000, 358, 387-398.
DOI: 10.1098/rsta.2000.0537

(39)
On the need for multiple lists of chemical information
J M Goodman Molecules, 2000, 5, 33-36.
DOI: 10.3390/50100033
(PDF)
(On-line information)

(38)
Interactive Analysis of Selectivity in Kinetic Resolutions
J. M. Goodman, A.-K. Köhler and S. C. M. Alderton Tetrahedron Letters 1999, 40, 8715-8718.
DOI: 10.1016/S0040-4039(99)01850-X
(Kinetic Resolution Applet)

(37)
Design, Synthesis and Evaluation of Inhibitors of Trypanosomal and Leishmanial Dihydrofolate Reductase
S. F. Chowdhury, V. Bernier Villamor, R. Hurtado Guerrero, I. Leal, R. Brun, S. L. Croft, J. M. Goodman, L. Maes, L. M. Ruiz-Perez, D. Gonzalez Pacanowska, and I. H. Gilbert J. of Med. Chem. 1999, 42, 4300-4312.
DOI: 10.1021/jm981130+

(36)
Synthesis and post-assembly modification of some functionalised, neutral π-associated [2]catenanes
Q. Zhang, D. G. Hamilton, N. Feeder, S. J. Teat, J. M. Goodman, J. K. M. Sanders New Journal Chemistry 1999, 23, 897-903.
DOI: 10.1039/a904174e

(35)
An Experimental and Theoretical Study of a Bicyclic Acetal Equilibrium
A. P. Dominey, J. M. Goodman Org. Lett. 1999, 1, 473-476.
DOI: 10.1021/ol990669e

(34)
How Do Approximations Affect the Solutions to Kinetic Equations?
J. M. Goodman J. Chem. Ed. 1999, 76, 275-277.
DOI: 10.1021/ed076p275
(On-line information)

(33)
Stereoselective Synthesis of 1-hydroxymethyl-4-phenylsulfonylbutadienes
J. G. Urones, I. S. Marcos, N. M. Garrido, P. Basabe, A. J. Bastida, S. G. San Feliciano, D. Diez, J. M. Goodman. Synlett 1998, 1361-1363.
DOI: 10.1055/s-1998-1956

(32)
Genetic Algorithms in Conformational Analysis
N. Nair, J. M. Goodman J. Chem. Inf. Comput. Sci. 1998, 38, 317-320.
DOI: 10.1021/ci970433u
(Download program)

(31)
Conformational preferences of R 1R2C=O•H2BF complexes
M. D. Mackey, J. M. Goodman Chem. Comm. 1997, 2383-2384.
DOI: 10.1039/a706288e

(30)
Stoichiometric assembly of [Sb(PCy)3]2Li6•6HNMe2•2C6H5Me; a highly fluxional antimony(IIi) phosphinidine complex containing Me2NH ligation of lithium
M. A. Beswick, J. M. Goodman, C. N. Harmer, A. D. Hopkins, M. A. Paver, P. R. Raithby, A. E. H. Wheatley, D. S. Wright. Chem. Comm. 1997, 1879-1880.
DOI: 10.1039/a703979d
(Supporting information)

(29)
What is the Longest Unbranched Alkane with a Linear Global Minimum Conformation?
J. M. Goodman J. Chem. Inf. Comput. Sci. 1997, 37, 876-878.
DOI: 10.1021/ci9704219

(28)
Rapid conformation searching. Part 2. Similar compounds
J. M. Goodman, A. G. Leach J. Chem. Soc., Perkin Trans. 2 1997, 1205-1208.
DOI: 10.1039/a606712c
(Download program)

(27)
Rapid conformation searching. Part 1.Diastereomeric compounds
J. M. Goodman, A. Bueno Saz J. Chem. Soc., Perkin Trans. 2 1997, 1201-1204.
DOI: 10.1039/a606711e
(Download program)

(26)
Eadfrith: A Molecular Rendering Program for Silicon Graphics Workstations
J. M. Goodman J Mol. Graph. 1996, 14, 59.
(Program details)
DOI: 10.1016/0263-7855(96)00021-5

(25)
Medium ring lactams in molecular recognition
A. Nadin, S. Derrer, R. P. McGeary, J. M. Goodman, A. B. Holmes, P. R. Raithby Materials Science and Engineering C 1996, 4, 59-62.
DOI: 10.1016/0928-4931(95)00130-1

(24)
The Case for Content Integrity in Electronic Chemistry Journals: The CLIC Project
D. James, B. J. Whitaker, C. Hildyard, H. S. Rzepa, O. Casher, J. M. Goodman, D. Riddick, P. Murray-Rust. New Review of Information Networking 1996, 61-70. (ISSN 1361-4576)
DOI: 10.1080/13614579509516846

(23)
The Rational Design and Systematic Analysis of Asymmetric Aldol Reactions Using Enol Borinates: Applications of Transition State Computer Modelling
A. Bernardi, C. Gennari, J. M. Goodman, I. Paterson. Tetrahedron Asymmetry 1995, 6, 2613-2636.
DOI: 10.1016/0957-4166(95)00343-N
(Supporting Material)

(22)
Seven-membered Lactams as Constraints for Amide Self Recognition
A. Nadin, S. Derrer, R. P. McGeary, J. M. Goodman, P. R. Raithby, A. B. Holmes, P. J. OHanlon, N. D. Pearson, J. Am. Chem. Soc. 1995, 117, 9768-9769.
DOI: 10.1021/ja00143a025
(Supporting Material)

(21)
On the Configuration and Conformation of Oxyallyls in Medium and Large Rings
J. M. Goodman, H. M. R. Hoffmann, J. G. Vinter Tetrahedron Letters 1995, 36, 7757-7760.
DOI: 10.1016/0040-4039(95)01618-R

(20)
Mechanistic insights from Ab Initio calculations on a nitrogen analogue of the boron-mediated aldol reaction
A. Bernardi, C. Gennari, J. M. Goodman, V. Leue, I. Paterson. Tetrahedron 1995, 51, 4853-4866.
DOI: 10.1016/0040-4020(95)00170-D

(19)
A Configurational Model for Siphonariid Polypropionates Derived from Structural and Biosynthetic Considerations
M. J. Garson, J. M. Goodman, I. Paterson. Tetrahedron Letters 1994, 35, 6929-6932.
DOI: 10.1016/0040-4039(94)85044-5

(18)
Computer Assisted Design of Chiral Boron Enolates: The Role of Ate Complexes in Determining Aldol Stereoselectivity
A. Bernardi, A. Comotti, C. Gennari, C. T. Hewkin, J. M. Goodman, A. Schlapbach, I. Paterson. Tetrahedron 1994, 50, 1227-1242.
DOI: 10.1016/S0040-4020(01)80834-6

(17)
MM2 force field parameters for compounds containing the diazoketone function
J. M. Goodman, J. J. James, A. Whiting. J. Chem. Soc., Perkin Trans. 2 1994, 109-116.
DOI: 10.1039/P29940000109

(16)
Origins of stereoselectivity in the addition of chiral allyl- and crotylboranes to aldehydes: the development and application of a force field for the addition of allyl- and crotylboranes to aldehydes
A. Vulpetti, M. Gardner, A. Bernardi, C. Gennari, J. M. Goodman, and I. Paterson. J. Org. Chem. 1993, 58, 1711-1718.
DOI: 10.1021/jo00059a019

(15)
Origins of π-face selectivity in the aldol reactions of chiral (E)-enol borinates: A computational study using transition state modelling
A. Vulpetti, A. Bernardi, C. Gennari, J. M. Goodman, and I. Paterson. Tetrahedron 1993, 49, 685-696.
DOI: 10.1016/S0040-4020(01)86270-0

(14)
Enolisation of ketones by dialkylboron chlorides and triflates: A model for the effect of reagent leaving group substrate structure and amine base
J. M. Goodman, I. Paterson. Tetrahedron Letters 1992, 33, 7223-7226.
DOI: 10.1016/S0040-4039(00)60878-X

(13)
Molecular orbital calculations on R 1R2C=O•H2BF complexes: anomeric stabilisation and conformational preferences
J. M. Goodman. Tetrahedron Letters 1992, 33, 7219-7222.
DOI: 10.1016/S0040-4039(00)60877-8

(12)
The rational design of highly stereoselective boron enolates using transition state computer modeling: A novel asymmetric anti-aldol reaction for ketones.
C. Gennari, C. T. Hewkin, F. Molinari, A. Bernardi, A. Comotti, J. M. Goodman, I. Paterson. J. Org. Chem. 1992, 57, 5173-5177.
DOI: 10.1021/jo00045a033

(11)
Ligand atom partial charge assignment for complementary electrostatic potentials
S. L. Chan, P. L. Chau, J. M. Goodman. J. Comp.-Aided Mol. Design 1992, 6, 461-474.
DOI: 10.1007/BF00130397

(10)
Diastereofacial selectivity in the aldol reactions of chiral α-methyl aldehydes: a computer modelling approach
C. Gennari, S. Vieth, A. Comotti, A. Vulpetti, J. M. Goodman, I. Paterson. Tetrahedron 1992, 48, 4439-4458.
DOI: 10.1016/S0040-4020(01)80452-X

(9)
Developing a force field for the transition states of the aldol reaction of enolborinates: evaluation of the use of fixed point charges
A. Bernardi, A. Cassinari, A. Comotti, M. Gardner, C. Gennari, J. M. Goodman, I. Paterson. Tetrahedron 1992, 48, 4183-4192.
DOI: 10.1016/S0040-4020(01)92196-9

(8)
An unbounded systematic search of conformational space
J. M. Goodman, W. C. Still J. Comp. Chem. 1991, 12, 1110-1117.
DOI: 10.1002/jcc.540120908

(7)
Origins of stereoselectivity in chiral boron enolate reactions: a computational study using transition state modelling.
A. Bernardi, A. M. Capelli, A. Comotti, C. Gennari, M. Gardner, J. M. Goodman, I. Paterson. Tetrahedron 1991, 47, 3471-3484.
DOI: 10.1016/S0040-4020(01)86409-7

(6)
Enantio- and diastereoselective aldol reactions of achiral ethyl and methyl ketones with aldehydes: the use of enol diisopinocampheylborinates.
I. Paterson, J. M. Goodman, M. A. Lister, R. C. Schumann, C. K. McClure, R. D. Norcross. Tetrahedron 1990, 46, 4663-4684.
DOI: 10.1016/S0040-4020(01)85588-5

(5)
Transition-state modeling of the aldol reaction of boron enolates: a force field approach.
A. Bernardi, A. M. Capelli, C. Gennari, J. M. Goodman, I. Paterson. J. Org. Chem. 1990, 55, 3576-3581.
DOI: 10.1021/jo00298a038

(4)
Theoretical studies of aldol stereoselectivity: the development of a force field model for enol borinates and the investigation of chiral enolate π-face selectivity.
J. M. Goodman, S. D. Kahn, I. Paterson. J. Org. Chem. 1990, 55, 3295-3303.
DOI: 10.1021/jo00297a058

(3)
Aldol reactions in polypropionate synthesis: high π-face selectivity of enol borinates from α-chiral methyl and ethyl ketones under substrate control.
I. Paterson, J. M. Goodman, M. Isaka. Tetrahedron Letters 1989, 30, 7121-7124.
DOI: 10.1016/S0040-4039(01)93440-9

(2)
Aldol reactions of methylketones using chiral boron reagents: a reversal in aldehyde enantioface selectivity.
I. Paterson, J. M. Goodman. Tetrahedron Letters 1989, 30, 997-1000.
DOI: 10.1016/S0040-4039(00)95300-0

(1)
A force field model for boron enolates.
J. M. Goodman, I. Paterson, S. D. Kahn. Tetrahedron Letters 1987, 28, 5209-5212.
DOI: 10.1016/S0040-4039(00)95631-4

Book:

Chemical Applications of Molecular Modelling
J. M. Goodman
Royal Society of Chemistry, 1998
ISBN: 0-85404-579-1
  • Reviews:
    • Flower, D. Chemistry in Britain March 1999, 64.
    • Adamczeski, M. J. Am. Chem. Soc. 2000, 122, 3982-3983.
    • Seel, C. J. of Inclusion Phenomena and Macrocyclic Chem. 1999, 34, 355-356.

Videos

(4)
What is a chemical? Graphical Representation
FAIRChemistry Webinar 03
ACS
YouTube (2022)

(3)
The Synthesis of Chemical Information
Professor Ian Paterson's Retirement Symposium
YouTube (2022)

(2)
InChI: Measuring the Molecules
AI3SD Summer Seminar Series 2020
YouTube (2020)

(1)
Solubility prediction: outcomes & insights from the Solubility Challenge competition
YouTube (2016)

Other publications

(29)
InChI Open Meeting
J. M. Goodman, G. Blanke, R. Potenzone and S. R. Heller
Chemistry International, 2022, 44, #3, 42-44.
DOI: 10.1515/ci-2022-0326

(28)
InChI: Measuring the Molecules
AI3SD Summer Seminar Series 2020
YouTube

(27)
Towards the Total Synthesis of Hemicalide: Synthesis of the C27-C46 Region
T. P. Stockdale, B. Y. Han, N. Y. S. Lam, J. M. Goodman and I. Paterson
Marine Drugs 2020, 18, #1

(26)
Reaction Prediction and Synthesis Design
J. M. Goodman
Applied Chemoinformatics: Achievements and Future Opportunities, Ed T. Engel and J. Gasteiger. Wiley 2018. ISBN:9783527806539
DOI: 10.1002/9783527806539.ch4b

(25)
International chemical identifier for chemical reactions
G. Grethe, J. Goodman and C. Allen Journal of Cheminformatics 2013, 5 (Suppl 1):O16
DOI: 10.1186/1758-2946-5-S1-O16

(24)
General discussion
Faraday Discuss. 2013, 160, 311-327.
DOI: 10.1039/C2FD90048C

(23)
Computer Software Review: Reaxys
J. M. Goodman J. Chem. Inf. Model. 2009, 49, 2897-2898.
DOI: 10.1021/ci900437n

(22)
Molecule Impossible
J. M. Goodman Chemistry & Industry 2005, #6, March 21, 18-19.

(21)
Desktop Molecular Modeller
Physical Sciences Educational Reviews 2003, Volume 4, Issue 2, 33-34.

(20)
Drug design: cutting edge approaches
Chemistry & Industry 18th August 2003, Issue 16, 23-24.

(19)
Curly Arrows: Writing Organic Reaction Mechanisms
Physical Sciences Educational Reviews 2002, Volume 3, Issue 1. LTSN Physical Sciences

(18)
How well are we using XML in Chemistry?
J. M. Goodman Chemistry International 2002, 24, 7.
(paper)

(17)
World champion chemists: people versus computers
J. M. Goodman. Visions of the Future: Chemistry and Life Science Ed. J. M. T. Thompson (Cambridge University Press 2001)

(16)
Informed Chemistry: What can IT do for Synthesis?
J. M. Goodman ChemWeb Event 12. January 13th, 1999.

(15)
Medium Ring Lactams as Peptide Conformational Constraints
S. Derrer, A. Nadin, R. P. McGeary, J. M. Goodman, A. B. Holmes, P. R. Raithby Peptides 1996 Ed. R. Ramage and R. Epton, The European Peptide Society, 1998, 337-338.

(14)
Calculation of Stereoselectivity in the Boron-Mediated Aldol Reaction of Methyl Ketones
J. M. Goodman, M. D. Mackey. ECTOC-3 J. Chem. Soc. Dalton. (CD-rom) 1998, #3
(On-line version)

(13)
Alkane Conformations
J. M. Goodman J. Chem. Soc. Dalton. (CD-rom) 1998, #3
(On-line information)

(12)
ECTOC-3: Electronic Conference on Trends in Organometallic Chemistry
Editors: H. S. Rzepa, J. M. Goodman, M. Winter J. Chem. Soc. Dalton. (CD-rom) 1998, #3

(11)
WebLab ViewerPro
CTi Chemistry May 1998, Volume 17, p34-35
and also: The Alchemist, 24th April 1998, ChemWeb.com

(10)
WebLab Viewer
CTi Chemistry 1997

(9)
Aldol Reactions
J. M. Goodman McGraw Hill Encyclopedia of Chemistry ; Lagowski, J. J. Ed.; Volume 1; Macmillan Reference USA, Simon & Schuster Macmillan: New York, 1997; pp 46-49.

(8)
3D Molecular Structure Collection
J. M. Goodman Chem. Comm. (CD-rom) 1997, #6.
(On-line version)

(7)
Electronic Conference on Trends in Organic Chemistry (ECTOC-1),
Eds. H. S. Rzepa, C. Leach and J. M. Goodman (CD-rom), Royal Society of Chemistry, 1996

(6)
A Computational Model for Stereoselectivity in the Boron-Mediated Aldol Reactions of Methyl Ketones
A. Bernardi, C. Gennari, J. M. Goodman, I. Paterson. Electronic Conference on Trends in Organic Chemistry (ECTOC-1), Eds. H. S. Rzepa, C. Leach and J. M. Goodman (CD-ROM), Royal Society of Chemistry, 1996
(On-line version)

(5)
Desktop Molecular Modeller
Chemistry & Industry 1994, 27, #1

(4)
Electrostatic complementarity in protein-substrate interactions and ligand design
J. M. Goodman, P. L. Chau. pp.373--380. Statistical Mechanics, Protein Structure and Protein-Substrate Interactions Ed. S. Doniach, Plenum Press, New York. 1994

(3)
Molecular mechanics: problems and potential
J. M. Goodman. Aspects of Structural Molecular Biology Ed. S. Neidle, W Fuller; Volume Ed. J. G. Vinter, M Gardner. (1994, Macmillan).

(2)
HyperChem
Chemistry & Industry 1992, 572-573, #15

(1)
Theoretical Studies of Aldol Stereoselectivity: The Development of a Force Field Model for Enol Borinates and the Investigation of π-face Selectivity
J. M. Goodman, I. Paterson, and S. D. Kahn. Supercomputer Assisted Research , University of London Computer Centre, August 1989, 18.

Some Conference Abstracts

(34)
In silico inspired total synthesis of dolabriferol
Currie, RH; Goodman, JM Abstracts of Papers of the American Chemical Society 2011 , 242 , 441-ORGN

(33)
RInChIs and reactions
Goodman, JM Abstracts of Papers of the American Chemical Society 2011 , 242 , 40-CINF

(32)
Combining calculations and experiments in the analysis of NMR spectra: CP3, DP4 and beyond
Goodman, JM; Smith, SG; Yuen, SCH Abstracts of Papers of the American Chemical Society 2011 , 242 , 5-COMP

(31)
Chemistry: Computation, synthesis and communication
Goodman, JM Abstracts of Papers of the American Chemical Society 2010 , 239 , 80-CINF

(30)
Reliable reactions and stable structures
Goodman, JM Abstracts of Papers of the American Chemical Society 2009 , 238 , 18-CINF

(29)
Molecular informatics: Research and learning
Goodman, JM; Mitchell, JBO; Glen, RC Abstracts of Papers of the American Chemical Society 2008 , 235 , 73-CINF

(28)
Understanding the interactions between dye molecules and cellulose
Mok, WHH; Goodman, JM; Winter, J Abstracts of Papers of the American Chemical Society 2008 , 235 , 126-ORGN

(27)
Calculations on organocatalysis: asymmetric reactions of imines
Simon, L; Goodman, J Abstracts of Papers of the American Chemical Society 2008 , 235 , 194-ORGN

(26)
ROBIA: Computational analysis of synthetic processes
Goodman, JM; Socorro, IM Abstracts of Papers of the American Chemical Society 2006 , 232 , 626-ORGN

(25)
Understanding stereoselectivity in the boron aldol reaction of methyl ketones
Paton, RS; Goodman, JM Abstracts of Papers of the American Chemical Society 2006 , 232 , 849-ORGN

(24)
ROBIA: Computational assessment of synthetic procedures
Goodman, JM; Socorro, IM Abstracts of Papers of the American Chemical Society 2006 , 231 , 39-CINF

(23)
Applications of a highly enantioselective sulfur-ylide in epoxidation reactions
Tubb, CP; Goodman, JM Abstracts of Papers of the American Chemical Society 2006 , 231 , 351-ORGN

(22)
Molecular modelling for organic chemists: A chemical informatics problem.
Goodman, JM; Silva, MA Abstracts of Papers of the American Chemical Society 2004 , 227 , 049-CINF

(21)
Computational studies on the analysis of organic reactivity.
Socorro, IM; Goodman, JM; Taylor, KT Abstracts of Papers of the American Chemical Society 2004 , 227 , 091-CINF

(20)
Highly enantioselective sulfur ylide epoxidation reactions.
Goodman, JM; Bellenie, BR Abstracts of Papers of the American Chemical Society 2003 , 225 , 446-ORGN

(19)
Studies toward the total synthesis of dolabriferol.
Goodman, JM; Makiyi, EF; Donald, ADG Abstracts of Papers of the American Chemical Society 2003 , 225 , 416-ORGN

(18)
Effective chemical information.
Goodman, JM Abstracts of Papers of the American Chemical Society 2002 , 224 , 106-CINF

(17)
Sulfide/BF3.OEt2 mediated Baylis-Hillman reactions: What is the role of sulfur?
Walsh, LM; Goodman, JM Abstracts of Papers of the American Chemical Society 2002 , 223 , 079-ORGN

(16)
Non-enzymatic kinetic resolution of alcohols: Enantioselective oxidation using chiral sulfoxides.
Goodman, J; Donald, ADG Abstracts of Papers of the American Chemical Society 2001 , 222 , 345-ORGN

(15)
Chemistry 2000: Resolving finer detail.
Goodman, JM; Allen, SC Abstracts of Papers of the American Chemical Society 2001 , 222 , 39-CINF

(14)
Computational studies on the Diels-Alder reactions of vinyl- and alkynylboranes.
Goodman, JM; Pellegrinet, SC; Silva, MA Abstracts of Papers of the American Chemical Society 2001 , 222 , 114-ORGN

(13)
Novel approach for modeling metals in enzyme active sites: Force field model for calcium in the active site of phospholipase A(2) and application to the design of new inhibitors.
Goodman, JM; Roday, SP Abstracts of Papers of the American Chemical Society 2000 , 220 , 141-MEDI

(12)
Computational analysis of the competitive formation of acetals: An application to the synthesis of zaragozic acid.
Goodman, JM; Pellegrinet, SC Abstracts of Papers of the American Chemical Society 2000 , 220 , 382-ORGN

(11)
Chemistry 2000: The first 2000 days.
Goodman, JM Abstracts of Papers of the American Chemical Society 2000 , 220 , 39-CINF

(10)
Computers in the Cambridge University organic chemistry courses.
Goodman, JM Abstracts of Papers of the American Chemical Society 2000 , 220 , 332-CHED

(9)
Attila: An efficient method for the conformation searching of cyclic molecules.
Teo, CT; Goodman, JM Abstracts of Papers of the American Chemical Society 2000 , 220 , 89-COMP

(8)
Synthesis of sulfur compounds and their use in asymmetric synthesis.
Goodman, JM; Winn, CL Abstracts of Papers of the American Chemical Society 2000 , 219 , 713-ORGN

(7)
Stereochemistry of nonactin: A computational analysis.
Goodman, JM; Hoyer, R; Burzlaff, A; Omar, R Abstracts of Papers of the American Chemical Society 1999 , 218 , 213-COMP

(6)
Molecules for the people.
Goodman, JM Abstracts of Papers of the American Chemical Society 1999 , 218 , 187-CHED

(5)
Stereoselective reduction and oxidation by calculation and experiment.
Goodman, JM; Mackey, MD; Wolstenholme-Hogg, PC Abstracts of Papers of the American Chemical Society 1999 , 218 , 314-ORGN

(4)
Studies on the competitive formation of bicyclic acetals.
Dominey, AP; Goodman, JM Abstracts of Papers of the American Chemical Society 1998 , 216 , 641-ORGN

(3)
Electronic journals: The CLIC project
Rzepa, HS; Whitaker, B; Goodman, JM; Casher, O; Riddick, D; Griffiths, J; James, D; Hildyard, C Abstracts of Papers of the American Chemical Society 1997 , 214 , 45-COMP

(2)
Modeling transition-states with force-fields - development of the best possible parameters
Goodman, JM Abstracts of Papers of the American Chemical Society 1991 , 202 , 170-ORGN

(1)
Theoretical-studies of aldol stereoselectivity - the development of a force-field model for enol borinates and the investigation of chiral enolate pi-face selectivity
Goodman, JM; Paterson, I; Kahn, SD Abstracts of Papers of the American Chemical Society 1988 , 196 , 352-ORGN

Computer Software:

(9)
Experimental Data Checker (RSC site)
S. E. Adams, J. M. Goodman, R. J. Kidd, A. D. McNaught, P. Murray-Rust, F. R. Norton, J. A. Townsend and C.A. Waudby
  • Highlighted in Chemical Science 2004, 1, C33.

(8)
Magnus: chemical calculations

(7)
Acca: a program to assist with conformation searching

(6)
Various utilities for molecular modelling

(5)
Computer Security: computers monitored in the department of chemistry since 1995

(4)
Eadfrith a program to display molecules and their electrostatic and vibrational properties for lectures and posters

(3)
Cyril a chemical-literature database program

(2)
Systematic search subroutines for: Batchmin version 3.0 (Clark Still, Columbia University)

(1)
Conformational search user interface for: MacroModel version 3.X (Clark Still, Columbia University)




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department of chemistry University of Cambridge