期刊
BIOORGANIC & MEDICINAL CHEMISTRY
卷 14, 期 20, 页码 7011-7022出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2006.06.024
关键词
computational chemistry; drug design
Drug Guru (TM) (drug generation using rules) is a new web-based computer software program for medicinal chemists that applies a set of transformations, that is, rules, to an input structure. The transformations correspond to medicinal chemistry design rules-of-thumb taken from the historical lore of drug discovery programs. The output of the program is a list of target analogs that can be evaluated for possible future synthesis. A discussion of the features of the program is followed by an example of the software applied to sildenafil (Viagra (R)) in generating ideas for target analogs for phosphodiesterase inhibition. Comparison with other computer-assisted drug design software is given. (c) 2006 Elsevier Ltd. All rights reserved.
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