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 dru...

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Published inBioorganic & medicinal chemistry Vol. 14; no. 20; pp. 7011 - 7022
Main Authors Stewart, Kent D., Shiroda, Melisa, James, Craig A.
Format Journal Article
LanguageEnglish
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
Online AccessGet full text

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Abstract 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.
AbstractList 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.
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.
Author James, Craig A.
Stewart, Kent D.
Shiroda, Melisa
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Issue 20
Keywords 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
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Snippet 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,...
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,...
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SubjectTerms 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
Title Drug Guru: A computer software program for drug design using medicinal chemistry rules
URI https://dx.doi.org/10.1016/j.bmc.2006.06.024
https://www.ncbi.nlm.nih.gov/pubmed/16870456
https://search.proquest.com/docview/68822067
Volume 14
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