COMP 9 |
| Drug Guru (Drug Generation Using Rules) is a computer program that applies medicinal chemistry "rules-of-thumb" to an input structure to design new analogs. After entering the structure of interest, the chemist is presented with a list of analogs along with historical precedent of conception. As examples, every benzene ring is converted to a thiophene ring and every amide is made into a retro-amide. These rules have been selected from the history of medicinal chemistry and converted into SMIRKS computer format which interconverts SMILES representations of the structures. Some rules, such as the carboxylate-to-tetrazole rule, correspond to well known isostere replacements. Other rules, such as ring modification, metabolism blocking, or solubility increasing rules are more complex. The output of the program is automatically ranked according to ClogP, PSA, Reactivity, and Solubility parameters. The Drug Guru software package and its use in drug discovery programs will be described in this presentation. |
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Computer Assisted Drug Design: Reminiscing about the Future, A Symposium Honoring Yvonne C. Martin
8:15 AM-12:20 PM, Sunday, March 25, 2007 Hyatt Regency McCormick -- 10 C/D, Oral
Division of Computers in Chemistry |