Chemical Informatics Letters

Volume 4, Issue 4; April 2002

• News
• Web Sites
• Glossary
• Archive

News:

Sheffield Chemoinformatics Course

This intensive course provides an introduction to chemoinformatics, with an emphasis on drug discovery applications. Topics covered include: 2D and 3D databases; Diversity; Computational methods; Combinatorial libraries; Analysis of screening data.

Lisp

Lisp is a programming language, invented by John McCarthy, who has written a history. According to McCarthy, it is an approximate local optimum in the space of programming languages, and so continues to be useful.

SyntheticPages

A freely available interactive database of synthetic chemistry, started by Stephen Caddick, Kevin Booker-Milburn, Peter Scott, and Max Hammond.

P3P

Platform for Privacy Preferences Project (P3P), not to be confused with P2P, is a simple, automated way for users to gain more control over the use of personal information, developed by the World Wide Web Consortium.

Skeptical Environmentalist

Just how good is the data on environmentalism? Not very good according to this book, which has stimulated much discussion. The author, Bjorn Lomborg, emphasises the importance of using data well.

Automated organic chemistry reactions

A rule-based software tool that claims it can find a synthesis of a product from starting materials and generate all products of an organic reaction, written by Luca Ermanni. This is a very difficult problem, which many people have tried to solve. How general and how effective is this program?

XML and libraries

Libraries are using XML more. For example:

• Cyberstacks: Gerry McKiernan (XML Librarian, Iowa State University)
• Dick R. Miller's XML MARC project and resource page
• Digital library Testbed at the University of Illinois at Urbana-Champaign
• "Is XML in Your Future?" Art Rhyno's presentation from the North American Serials Interest Group (NASIG) meeting in San Antonio, Texas in May, 2001
• Endeavor has XML functionality as does the Innovative Interface system

Standards - how many are there?

World Standards Services Network (WSSN) is a network of publicly accessible World Wide Web servers of standards organizations around the world, including International Organization for Standardization - ISO

Institute of Biomedical Chemistry Russian Academy of Medical Sciences

The institute provides the following services:

• CPD: Database on Cytochromes P-450
• ONIX: Computer Program for Visualization and Analysis of 3D Structure of Proteins
• PASS: Computer System for Prediction of Biological Activity Spectra for Substances
• KeyLock: Computer database for molecular recognition in protein-ligand complexes

Dymond Linking

Dymond Linking represents some of the most pioneering technology developed in the area of online chemical information offering seamless integration between journal and database content. The Dymond Linking functionality allows you to search a whole world of chemical information with just two clicks of the mouse. Dymond Linking functionality has been incorporated into all papers published in Tetrahedron Letters since 2001) and Tetrahedron since 2002.

GRID

The US Department of Energy Science Grid's major objective is to provide the advanced distributed computing infrastructure based on Grid middleware and tools to enable the degree of scalability in scientific computing necessary for DOE to accomplish its missions in science.

Web Sites:

UKOLG

The UK Online User Group is organising a meeting: "Chemical Information: Maximising the opportunities and minimising the challenges".

Chemindustry Contest

Best chemical website contest, with closing date June 27, 2002. The competition has four sections: Online Courses, Calculators, Tools; Portals and Information Hubs; Chemistry and Engineering Schools; Corporate Sites. Interesting sites have been submitted in each section.

CCCBDB

The Computational Chemistry Comparison and Benchmark DataBase contains experimental and computational thermochemical data for 615 gas-phase molecules and tools for comparing experimental and computational ideal-gas thermochemical properties.