Knowledge-Based Methods to Train and Optimize Virtual Screening Ensembles

Knowledge-Based Methods to Train and Optimize Virtual Screening Ensembles

Ensemble docking can be a successful virtual screening technique that addresses the innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method to identify a subset of conformational states that effectively segregates active and inactive small molecules, ensemble dockin...

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Bibliographic Details
Main Authors: Amaro, R.E (Author), Jusoh, S.A (Author), Li, E.S (Author), Offutt, T.L (Author), Swift, R.V (Author)
Format: Article
Language:English
Published: American Chemical Society 2016
Subjects:
Area under the ROC curve
computer interface
Conformational heterogeneity
Conformations
Crystal structure
Cyclin-dependent kinase
Cytology
Drug Evaluation, Preclinical
Knowledge based systems
machine learning
Machine Learning
molecular dynamics
Molecular dynamics
Molecular Dynamics Simulation
Molecular dynamics simulations
Molecules
Nuclear hormone receptor
Peroxisome proliferator-activated receptor
preclinical study
procedures
protein conformation
Protein Conformation
Receiver operating characteristic curves
Recursive approximation
User-Computer Interface
Virtual addresses
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