Chemical Informatics Letters

Volume 3, Issue 6; December 2001

Editor: Jonathan M Goodman


Deep web searching
The 'deep web', also called the 'invisible web' is the huge amount of information stored in on-line documents and databases which most general-purpose web crawlers cannot reach. It is estimated that the deep web may be 500 times bigger than the 'surface web'. The USA Department of Energy's Science and Technical Information Office is searching the deep web.

NASA release classic software
NASA has released a large archive of software, to celebrate its birthday.

Machine Learning Journal
Forty people resigned from the editorial board of the Machine Learning Journal, and joined the editorial board of the Journal of Machine Learning Research, which is free, and does not demand copyright transfer. Is this the furture of academic publishing? The Scholarly Publishing and Academic Resources Coalition (SPARC) documents how low-cost publication alternatives are being used in many areas of science.

Exposure Assessment Tools and Models
The US Environmental Protection Agency makes tools available to assess the danger of exposure to chemicals.

Chemical Carcinogen Reference Standard Repository
The National Cancer Institute (NCI) operates repositories through subcontractors that supply standard compounds for cancer research.

ChemExper provides a chemical directory, to which anyone can submit data. It currently has more than 70 000 chemicals. How reliable are these data?

Beilstein Institute
Not to be confused with Beilstein, the database operated through Elsevier, the Beilstein Institute is a non-profit making foundation for chemistry. It has recently set up a Chair of Chemoinformatics at Frankfurt am Main

Chemical Education Foundation
This foundation "offers publications and information about product stewardship" and it is "a credible source for information".

Molecular Modelling Programs
This list excludes the big commercial offerings and concentrates on programs for which the source code is available in some form. Usually there is a license agreement.

Free; full source code (Fortran); written in the Ponder Lab.

What If
"a versatile protein structure analysis program that can be used for mutant prediction, structure verification, molecular graphics, etc"
Cheap; A Windows version and Unix version are available.

B, formerly Biomer; Free; Source Code; Java

Open Source Project; Mainly written in Python,with a small amount of C; Konrad Hinsen, from CNRS Orleans

a computational chemistry software package released under the GNU GPL; C++; Linux

Free to academics

Ab initio calculations

ab initio calculations

Web Sites:

CHI's chemical informatics glossary

Reality Grid
Moving the bottleneck out of the hardware and back into the human mind

6th International Conference on Chemical Structures

© 2001 J M Goodman, Cambridge
Cambridge Chemistry Home Page CIL Chemical Calculations Goodman Research Group Webmaster: J M Goodman