On Chemoinformatics

Jürgen Bajorath's recent article on the field.

In 1998, Brown first introduced this term and essentially defined it as the combination of ‘all the information resources that a scientist needs to optimize the properties of a ligand to become a drug’. In Brown's definition of this field, both decision support by computer and drug discovery relevance are fundamentally important aspects of chemoinformatics. However, as pointed out by Goodman, the term ‘chemical informatics’ was already used much earlier and more generally defined as the ‘application of information technology to chemistry’. Thus, chemical informatics lacks a specific focus on drug discovery, in contrast to chemoinformatics. In addition, there is ‘chemometrics’, which is generally understood as the ‘application of statistical methods to chemical data’.

Posted by brooke at July 7, 2004 10:46 AM

Linux For Chemistry

A resource of chemistry programs available for the Linux platforms. Mostly freeware.

Posted by brooke at July 7, 2004 10:44 AM


The UK QSAR and Chemoinformatics group

Its interests encompass methods development and applications in areas such as agrochemicals, cosmetics, detergents, paints and pharmaceuticals. To cater for this diversity, the one-day Meetings adopt a blend of theme-based and miscellaneous presentations. Themes so far have included Quantifying Drug Design, Property Prediction and Measurement, Library Design, Data Analysis and Lead Finding. Speakers are very largely drawn from the recognised leaders in the field: Chris Lipinski (Pfizer Groton), Jeff Morris (AZ Alderley Park), Tim Clark (U. Erlangen), Frank Burden (U. Monash), Dave Livingstone (ChemQuest), John Bradshaw (Daylight), Andy Davis (AZ Charnwood), Marcel de Groot (Pfizer Sandwich), Mike Abraham (UCL), Tudor Oprea (AZ Hassle), Alexander Alex (Pfizer Sandwich), Mike Hann (GSK) and many, many more.

They namecheck the Prince of Darkness! What more recommendation do you need?

Posted by brooke at July 7, 2004 10:41 AM

Crystallogrpahy Conference

Protein Crystallogrpahy in Drug Discovery

Agenda topics to include (but not limited to): Advances in Automation, Informatics & Data Mining, Crystallization Techniques, High Throughput Crystallography.

Posted by brooke at June 22, 2004 03:20 PM

SciTech Library Resource

STLQ, a weblog for Scitech and engineering librarians

I attended the annual IEEE Breakfast at SLA last week in Nashville. Despite being semi-conscious from lack of sleep, I was able to scribble a few notes, and hope that I can translate them into something coherent for STLQ!

Posted by brooke at June 22, 2004 03:18 PM
About this site
COSMAS is a weblog dedicated to topics of interest in informatics, particularly (but not limited to) chemoinformatics. If you see an article or tool of interest to you, please let us know.

Cosmas and his twin. Damian, are patron saints of chemistry.

External Portals and Resources - some may require registration.
Protein Data Bank
Cambridge Crystallogrpahic Databank
NCBI Entrez Search Engine
Chemoinformatics Glossary
Elsevier Drug Discovery Gateway
RasMol, Chime + Protein Explorer
Wendy Warr + Associates
Free Statistical Software
Molecule of the Month
Multidisciplinary Informatics Links
Hyperstat Online Textbook
Chemist's Online Gallery

Other bio/med/chem/informatics weblogs.
Snowdeal.org Bio Medical Informatics
Nodalpoint Bioinformatics

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Recent Entries
On Chemoinformatics
Linux For Chemistry
Crystallogrpahy Conference
SciTech Library Resource
Light Housekeeping
Ligand-Protein Interactions Conference
To Show Your Appreciation...
It's All Go Here
Cheminformatics Training Course
"In vivo" Spam Filtering
The anti-staphylococcal activity of Angelica dahurica
Belief Propagation to Predict Protein Function
Using DIDR to Classify Drugs
Data Compression approach to Information Extraction and Classification
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