Chemical Informatics Letters

Volume 5, Issue 3; September 2002

Editor: Jonathan M Goodman

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ChemBank: In March, Professor Stuart Schreiber was awarded a $40 million grant to develop a "Molecular Target Laboratory". A primary goal is to develop a public database, "ChemBank," to link biological processes to the proteins responsible and place in the public domain many of the small molecules that can fuel future drug research. No information on how to access ChemBank seems to be available, but the laboratory has an informatics page on its web site under development.
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The Case for Institutional Repositories: What is the future of academic publishing? This paper, from the Scholarly Publishing and Academic Resources Coalition (SPARC) suggests that every institution might create its own archive of information: "Institutional repositories represent the logical convergence of faculty-driven self-archiving initiatives, library dissatisfaction with the monopolistic effects of the traditional and still-pervasive journal publishing system, and availability of digital networks and publishing technologies."
(3)
ACD Elucidator Challenge: Is it possible to go from spectra to structure automatically? ACD believes that it is, and is looking for data to test their programs. Very high quality 2D NMR data is required, however.
(4)
Teaching chemical information: At the Indiana University "Clearinghouse for Chemical Information Instructional Materials" (part of CHEMINFO) there is information on how to teach Chemical Information.
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WHO/TDR Malaria Database: An information resource for scientists working on malaria research, maintained in Melbourne by The Walter and Eliza Hall Institute of Medical Research and at Monash University, and funded by WHO's programme for Research and Training in Tropical Diseases (TDR).
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Chiron: The Chiron computer program was developed by Professor Stephen Hanessian at the Université de Montréal, for the analysis and perception of stereochemical features in organic molecules, and to suggest how they may be synthesised.
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SimBioSys: Simulated Biomolecular Systems is a software company founded by members of Professor Peter Johnson's group at Leeds University. One of their products, Sprout, is a de novo ligand design system.
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Edsger W. Dijkstra: Professor Dijkstra died in August 2002; An archive of his papers is available. One of his most famous publications, from 1968, is: "Go To Statement Considered Harmful"
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ASDL - The Analytical Sciences Digital Library - Online September 2002: The ASDL is an electronic library that collects, catalogs and links web-based information or discovery material (URLs) pertinent to innovations in curricular development and supporting resources in the analytical sciences. It goes on-line in September 2002.
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PM5 from Cache: A new semmi-empirical Hamiltonian has been developed, PM5. This is available for all main group elements. Original announcements were made last year. More information on MOPAC 2002 and LinMOPAC 2002 is available.
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GRID: Virtual laboratory project: "Enabling 'Molecular Modelling for Drug Design' on the World Wide Grid" is a project run from the School of Computer Science and Software Engineering at Monash University. Reports on using P2P Grids for molecular modelling and drug design are linked from this page.
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Biomolecular modelling: The biomolecular modelling group of Cancer Research UK is run by Paul Bates. The former head of the group, Professor Michael Sternberg, moved to be head of the Structural Bioinformatics Group at Imperial College in 2001.