Department of Chemistry

Robert C Glen Publications (recent)


How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space.
Koutsoukas A, Paricharak S, Galloway WR, Spring DR, Ijzerman AP, Glen RC, Marcus D, Bender A
J Chem Inf Model, 2013, -. DOI: 10.1021/ci400469u


FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes.
Kirchmair J, Williamson MJ, Afzal AM, Tyzack JD, Choy AP, Howlett A, Rydberg P, Glen RC
J Chem Inf Model, 2013, 11, 2896-2907. DOI: 10.1021/ci400503s


OPSIN: Taming the jungle of IUPAC chemical nomenclature
Lowe DM, Murray-Rust P, Glen RC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, -.


Adventures in drug discovery: For now we see through a glass, darkly
Glen RC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, -.


"Full ""Laplacianised"" posterior naive Bayesian algorithm."
Mussa HY, Mitchell JB, Glen RC
J Cheminform, 2013, 1, 37-. DOI: 10.1186/1758-2946-5-37


In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window.
Koutsoukas A, Lowe R, Kalantarmotamedi Y, Mussa HY, Klaffke W, Mitchell JB, Glen RC, Bender A
J Chem Inf Model, 2013, 8, 1957-1966. DOI: 10.1021/ci300435j


Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis.
Tyzack JD, Williamson MJ, Torella R, Glen RC
J Chem Inf Model, 2013, 6, 1294-1305. DOI: 10.1021/ci400058s


Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space.
Nguyen HP, Koutsoukas A, Mohd Fauzi F, Drakakis G, Maciejewski M, Glen RC, Bender A
Chem Biol Drug Des, 2013-09, 3, 252-266. DOI: 10.1111/cbdd.12155


Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines.
Mohd Fauzi F, Koutsoukas A, Lowe R, Joshi K, Fan TP, Glen RC, Bender A
J Chem Inf Model, 2013, 3, 661-673. DOI: 10.1021/ci3005513


How do metabolites differ from their parent molecules and how are they excreted?
Kirchmair J, Howlett A, Peironcely JE, Murrell DS, Williamson MJ, Adams SE, Hankemeier T, van Buren L, Duchateau G, Klaffke W, Glen RC
J Chem Inf Model, 2013, 2, 354-367. DOI: 10.1021/ci300487z