Volume 13, Issue 3; September 2006
Editor: Jonathan M Goodman
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Alternative drug approval
- In the UK, homeopathic remedies will only have to show that they are safe, and not that they are efficacious, in order to be licensed. This is different to conventional medicines, which cannot be licensed unless they can show they have a beneficial effect. Some doctors unhappy, as are campaigners for the good use of science in public debates.
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Big molecule of the month
- There are a number of popular 'molecule of the month' websites, including ones at Bristol, Oxford and Prous Science. The RCSB PDB has run a molecule of the month since 2000, featuring interesting proteins from the databank.
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The Obernai Declaration
- A hundred scientists from Europe and America met in Obernai in 2006, and discussed research, teaching and industrial collaboration in chemical informatics. This lead to the Obernai Declaration.
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InChI software version 1.01 is available
- The new release includes a validation protocol and InChI to structure conversion (connection tables without coordinates).
- (29)
Chemistry Central
- The Science Navigation Group has announced the launch of Chemistry Central, an open access website for chemists. The same group also produces BioMed Central.
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ChemRefer
- ChemRefer searches the web for chemical information from publications that provide free access to the full text of their articles.
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Data mining challenge
- The CoEPrA (Comparative Evaluation of Prediction Algorithms) 2006 competition started on April 17, 2006, providing a test for classification and regression algorithms in chemical informatics.
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Chemistry blogs
- alphabetically by URL
- tenderbutton (closing October 2006)
- Sceptical Chemist (Nature)
- chemblaics
- depth-first
- Geoff Hutchison
- Occam's blog
- science blogs: chemblog
- spectroscope
- useful chemistry
- useful molecules
- blogspace
- petermr's blog
- endless frontier
- sciencebase David Bradley;
- the chem blog
- totallysynthetic
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OSIRIS property explorer
- This on-line tool calculates molecular properties relevant to drug design from molecular structures.
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Caltech's CODA (Institutional
Repository)
- Chemistry books include:
- Ballhausen, Carl J. and Gray, Harry B.
Molecular orbital theory: an introductory lecture note and reprint volume 1965
- Langford, Cooper H. and Gray, Harry B.
Ligand Substitution Processes 1966
- Roberts, John D. and Stewart, Ross and Caserio, Marjorie C.
Organic chemistry: methane to macromolecules 1971
- Roberts, John D.
Nuclear Magnetic Resonance: applications to organic chemistry 1959
- Roberts, John D.
An Introduction to the Analysis of Spin-Spin Splitting in High-Resolution Nuclear Magnetic Resonance Spectra 1961
- Roberts, John D.
Notes on Molecular Orbital Calculations 1961
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Alan Wood's Pesticide Names
- Alan Wood's web site provides a variety of useful information, including information on pesticide names and on character sets.
- (36)
Mining data for materials
- Gerbrand Ceder from MIT's department of Materials Science and Engineering has used data-mining techniques, linked with quantum chemistry to
predict crystal structures.
;
Caesar
© 2006 J M Goodman, Cambridge
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