—ACS Award for Computers in Chemical & Pharmaceutical Research “” Sponsored by Accelrys The broad spectrum of chemoinformatics is the field of Johann Gasteiger, 64, a professor of chemistry at the University of Erlangen-Nürnberg, in Germany. His research interests are in the development of software for drug design, simulation of chemical reactions, organic synthesis design, simulation of spectra, and chemical information processing by neural networks and genetic algorithms.
January 09, 2006
—ACS Award for Computers in Chemical & Pharmaceutical Research: Jürgen Bajorath “” Sponsor: ACS Division of Computers in Chemistry Citation: For the development and application of chemoinformatics and computational chemistry solutions to research problems in medicinal chemistry, chemical biology, and the life sciences.
January 08, 2018
ACS Award for Computers in Chemical & Pharmaceutical Research: Jürgen Bajorath Sponsor: ACS Division of Computers in Chemistry Citation: For the development and application of chemoinformatics and computational chemistry solutions to research problems in medicinal chemistry, chemical biology, and the life sciences.
by Linda Wang | January 08, 2018
The software uses a wide variety of integrated applications, from 2-D chemoinformatics tools to 3-D molecular modeling programs. The 2-D tools are based on a chemical database management system (with enough storage space for 10 million structures) and provides a substructure search engine with options including compound selection for screening or enrichment, maximum dissimilarity selection, sorting by diversity relative to a data set, hierarchical clustering by an advanced algorithm, and diversity of heterocyclic scaffolds.
by Noah U. Shussett | July 14, 2008
PHOTO BY ELIZABETH WILSON What's more important, he says, is that currently, woefully sparse and disparate biochemical toxicology and metabolic information be pooled and made available to data-starved modelers in the chemoinformatics arena. Then they could finally put together decent models to predict potential drugs' safety and success--an imperative goal highlighted by the recent recalls of the blockbuster drugs Vioxx and Baycol.
by ELIZABETH K. WILSON, C&EN WEST COAST BUREAU | April 25, 2005
"We are allowed to keep the chemoinformatics, but physically, the compounds are shipped to the client." Bayer, Boehringer Ingelheim, Roche Vitamins, Schering-Plough, and Takeda are some of AnalytiCon's clients, Müller-Kuhrt says. "I think what they find attractive is that, for the first time, tens of thousands of natural products are available with structural information."
by A. MAUREEN ROUHI | October 13, 2003
Under the new agreement, Pfizer will fund R&D of software tools to meet Pfizer's needs in chemoinformatics--the information that describes compounds made by medicinal chemists as well as the data derived from biological screening of those compounds. Rhône-Poulenc board approves Rhodia split The board of directors of Paris-based Rhône-Poulenc has approved a complete divestment of the company's 67% stake in specialty chemicals subsidiary Rhodia .
September 06, 1999
NIH will use OpenEye Scientific Software's chemoinformatic toolkits to provide infrastructure for PubChem, the database of small organic molecules being developed as part of the NIH Roadmap for Medical Research initiative. Discovery Partners earlier won a contract to house the project's molecule collection (C&EN, Aug. 30, page 8).
October 18, 2004
NIH will use OpenEye Scientific Software's chemoinformatic toolkits to provide infrastructure for PubChem, the database of small organic molecules being developed as part of the NIH Roadmap for Medical Research initiative. Discovery Partners earlier won a contract to house the project's molecule collection (C&EN, Aug. 30, page 8).
October 18, 2004
Running through the symposium was the basic argument of whether such safe sharing is an idealistic pipe dream, akin to unilateral nuclear disarmament, or the inevitable face of progress in chemoinformatics and drug discovery. Some speakers said that--given time, powerful computers, and luck--a determined hacker could ultimately deduce even the most fuzzily masked chemical structure.
by ELIZABETH K. WILSON, C&EN WEST COAST BUREAU | April 25, 2005