Transcript Flyer
Dr. Chris Williams, Principal Scientist Chemical Computing Group, Montreal Wednesday, June 6, 2007 11:00 AM Room 1027 McIntyre Medical Building “Molecular Modeling and Computer-Aided Drug Design: An overview of current methods and application to virtual screening ” Over the past decade, computational methods have become increasingly commonplace in industrial pharmaceutical R&D. In addition to traditional molecular modeling, computer-aided drug design (CADD) projects often used statistical and informatics based approaches to filter large virtual libraries, and protein modeling/bioinformatics approaches to model biological targets of small molecule drugs. This talk will present an overview of the main branches of CADD currently being used in the pharmaceutical industry, with emphasis on how these branches are becoming increasingly interlinked. Application of CADD methods to screening large virtual compound libraries and to optimization kinase inhibitors will be discussed. Selected recent publications: Williams, C., Schreyer, S. "Reverse Fingerprinting and Mutual Information-Based Activity Labeling and Scoring (MIBALS) ", Combinatorial Chemistry and High-Throughput Screening, (submitted) Zakaria Rachid, Athanasia Katsoulas, Christopher Williams, Anne-Laure Larroque, James McNamee, Bertrand J. Jean-Claude, "Optimization of novel combi-molecules: Identification of balanced and mixed bcr-abl /DNA targeting properties", Bioorganic & Medicinal Chemistry Letters, in press Zakaria Rachid, Fouad Brahimi, Qiyu Qiu, Christopher Williams, Janet M Hartley, John A. Hartley, Bertrand J. Jean-Claude, "Novel nitrogen mustard-armed combi-molecules for the selective targeting of EGFR overexperessing solid tumours: discovery of an unusual structure-activity relationship" J Med. Chem. Lett., in press Williams, C. "Reverse Fingerprinting, Similarity Searching by Group Fusion and Fingerprint Bit Importance", Mol. Div., 10 (2006) 311-322 Juozas Domarkas, Fabienne Dudouit, Christopher Williams, Qiu Qiyu, Ranjita Banerjee, Fouad Brahimi, Bertrand J. Jean-Claude "The Combi-target concept: synthesis of stable nitrosoureas designed to inhibit the epidermal growth factor receptor (EGFR)" J. Med. Chem., 49 (2006) 35443552 HTS/HCS Facility Seminar Series For more information please contact: Dr. Jing Liu: 398-2735, [email protected]