Drug Guru: A computer software program for drug design using medicinal chemistry rules

• Published in: Bioorganic & medicinal chemistry Vol. 14; no. 20; pp. 7011 - 7022
• Main Authors: Stewart, Kent D., Shiroda, Melisa, James, Craig A.
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 15.10.2006; Elsevier Science
• Subjects: Biological and medical sciences; Chemistry, Organic; Computational chemistry; Computer-Aided Design; Databases, Factual; Drug Design; Medical sciences; Miscellaneous; Molecular Structure; Organic Chemistry Phenomena; Pharmacology. Drug treatments; Software; Structure-Activity Relationship; Computational chemistry; Drug design; Drug; Enzyme; Esterases; Phosphoric diester hydrolases; Modeling; Research and development; Molecular model; Hydrolases; Software; Inhibition; Sildenafil; Chemical synthesis; Computer aid; Comparative study
• ISSN: 0968-0896; 1464-3391
• DOI: 10.1016/j.bmc.2006.06.024

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.