Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening.
Sara E. NicholsRiccardo BaronAnthony IvetacJames Andrew McCammonPublished in: J. Chem. Inf. Model. (2011)
Keyphrases
- predictive power
- molecular dynamics
- drug discovery
- virtual screening
- scientific data
- logistic regression
- prediction accuracy
- predictive accuracy
- high performance computing
- similarity searching
- decision trees
- early stage
- binding sites
- protein folding
- biological systems
- data mining tools
- database
- fluid flow
- index structure
- machine learning