Drug Guru: a computer software program for drug design using medicinal chemistry rules.
Drug Guru (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) in generating ideas for target analogs for phosphodiesterase inhibition. Comparison with other computer-assisted drug design software is given.
Stewart
Kent D
KD
Abbott Laboratories, Global Pharmaceuticals Research and Development, Abbott Park, IL 60064, USA. kent.d.stewart@abbott.com
Shiroda
Melisa
M
James
Craig A
CA
D002625:Chemistry, Organic; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D015394:Molecular Structure; D055601:Organic Chemistry Phenomena; D012984:Software; D013329:Structure-Activity Relationship