Chemical Informatics Letters

Volume 1, Issue 4; October 2000

Editor: Jonathan M Goodman


Is your computer wasting its time looking for extra-terrestrial life when it could be doing something useful? Solve the protein folding problem instead. Professor Vijay Pande at Stanford has written a program which allows you to do this.

XML Standards for Chemical Industry
A number of companies, including Dow, BASF and DuPont are supporting the initiatives of the Chemical Industry Data eXchange (CIDX) to coordinate XML standardisation for chemical e-commerce.

Undergraduate Chemo-Informatics Laboratory
Dr Henry Rzepa runs an undergraduate Chemo-informatics laboratory at Imperial College.

OpenChem is an open source program for chemistry, written in python and C. At the moment, it has just basic features: molecular construction, vizualization, load and save pdb files, rotate and translate molecules, structure creation and editing, energy minimization. Some more modules are planned.

Relibase is a program for searching protein-ligand databases, written by Manfred Hendlich and further developed at the Cambridge Crystallographic Data Centre.

TOXNET (Toxicology data network) is a group of databases for toxicology and hazardous chemicals.

Traditional Chemical Information
The University of Illinois at Urbana-Champaign has put copies of some of its chemistry books on its web site, illustrating how chemical information has been handled over the last five hundred years. Read Priestly, Lavoisier and Dalton in the original.

Web Sites:

Professor Curt Breneman
Professor Curt Breneman research centres on physical organic and computational chemistry. He is also involved in a project for the automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases.

National Centre for Biotechnology Information
The NCBI creates public databases, conducts research in computational biology, develops software tools for analyzing genome data, and disseminates biomedical information

Information Systems for Biotechnology
The ISB provides information for environmentally responsible use of agricultural biotechnology. It is funded by the United States Department of Agriculture and based at Virginia Tech.

© 2000 J M Goodman, Cambridge
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