Chemical Informatics Letters

Volume 13, Issue 3; September 2006

Editor: Jonathan M Goodman

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.

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.

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.

InChI software version 1.01 is available
The new release includes a validation protocol and InChI to structure conversion (connection tables without coordinates).

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.

ChemRefer searches the web for chemical information from publications that provide free access to the full text of their articles.

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.

Chemistry blogs
alphabetically by URL
tenderbutton (closing October 2006)
Sceptical Chemist (Nature)
Geoff Hutchison
Occam's blog
science blogs: chemblog
useful chemistry
useful molecules
petermr's blog
endless frontier
sciencebase David Bradley;
the chem blog

OSIRIS property explorer
This on-line tool calculates molecular properties relevant to drug design from molecular structures.

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

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.

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
Cambridge Chemistry Home Page CIL Chemical Calculations Chemical Information Laboratory Goodman Research Group Webmaster: J M Goodman