Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring.
Kai ZhuKenneth W. BorrelliJeremy R. GreenwoodTyler DayRobert AbelRamy FaridEdward HarderPublished in: J. Chem. Inf. Model. (2014)
Keyphrases
- parameter free
- hiv protease
- prediction accuracy
- categorical data
- pose estimation
- prediction model
- wet lab
- coarse grained
- outlier detection
- fully automatic
- d objects
- human immunodeficiency virus
- semi automatic
- prediction algorithm
- scoring model
- neural network
- fine grained
- position and orientation
- pose variations
- data analysis
- similarity measure