Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring.
Gabriela BarreiroCristiano Ruch Werneck GuimarãesIvan Tubert-BrohmanTheresa M. LyonsJulian Tirado-RivesWilliam L. JorgensenPublished in: J. Chem. Inf. Model. (2007)
Keyphrases
- human immunodeficiency virus
- hiv protease
- coarse grained
- drug discovery
- fine grained
- search algorithm
- sequence analysis
- drug resistance
- simulated annealing
- similarity measurement
- protein protein interactions
- distance measure
- similarity measure
- encoding schemes
- encoding scheme
- genetic algorithm
- logistic regression
- linear support vector machines
- chemical reactions
- high level
- feature selection
- search engine