Shoichet, Brian

Nadine C. Gassner, Walter A. Baase, Joel D. Lindstrom, Brian K. Shoichet and Brian W. Matthews... 

Renee L. Desjarlais (University of California, San Francisco), Brian Shoichet, Dale Bodian, George L. Seibel, and Irwin D. Kuntz Jr. 

M.J.K is supported by a National Science Foundation graduate fellowship. J.H. is supported by the sixth Framework Program of the European Commission. We are grateful to MDL Information Systems Inc. for the MDDR database Daylight Chemical Information Systems Inc. and OpenEye Scientific Software for software support. We thank John J. Irwin for reading the manuscript and Brian K. Shoichet for mentoring. 

Virtual Screening in Drug Discovery, edited by Juan Alvarez and Brian Shoichet... 

We thank Dale L. Bodian and Brian K. Shoichet for their help. We thank the Computer Graphics Laboratory (supported by National Institutes of Health RR-01081) for use of their facilities for parts of this project. Partial support was received from the National Institutes of Health GM-31497 (IDK) GM-39552 (IDK), GM-07175 (GLS), and GM-29072 to Peter Kollman. The Floating Point Systems 264 array processor was purchased with grant support from National Science Foundation DMB-84-13762 and National Institutes of Health RR-02441. Assistance from the Macromolecular Workbench supported by the Defense Advanced Research Projects Agency under contract N00014-86-K0757 administered by the Office of Naval Research is also appreciated. 

All of these effects, fluorescence artifacts, edge effects, insolubility, etc., have been understood for some time. But even taking them all into account still wasn t enough to explain a mysterious problem that had probably been observed in many labs. Dr Brian Shoichet of UCSF elaborates We were looking for inhibitors of 3-lactamase. We found all these hits and they were all noncompetitive, which was weird, and they were all time-dependent, which was weird. None of those things were impossible, but to have them all We had twenty of these molecules and so we said, Well, let s just make sure they re not inhibiting chymotrypsin. And they did. Then we said, Let s make sure they don t inhibit dihydrofolate reductase. And they did. We said, Let s make sure they don t inhibit P-galactosidase. And they did. We knew we were in trouble. Usually, when that happens in pharma, people drop the project. ... 

Bryan T. Mott mottb mail.nih.gov, Anton Simeonov David J. Ma oney Ajit Jadhav Craig J. Thomas craigt nhgri.nih.gov, Jim ing ese Rafaela Ferreira, Brian K Shoichef, shoichet cgl.ucsf.edu, and Christopher P. Austin (1) NIH Chemical Genomics Center, National Institutes of Health, 9800 Medical Center Dr, Bethesda, MD 20892-3370, (2) Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA 94143-2550... 

Jerome Hert, John J liwin, Christian Laggner, Michaei J Keiser Brian K Shoichet... 

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