Applying Pose Clustering and MD Simulations To Eliminate False Positives in Molecular Docking.
Spandana MakeneniDavid F. ThiekerRobert J. WoodsPublished in: J. Chem. Inf. Model. (2018)
Keyphrases
- false positives
- false negative
- detection rate
- number of false positives
- false positive rate
- clustering algorithm
- k means
- clustering method
- true positive
- pose estimation
- data clustering
- false alarms
- position and orientation
- molecular dynamics
- d objects
- low false positive rate
- hiv protease
- self organizing maps
- anomaly detection
- cluster analysis
- outlier detection
- neural network
- spectral clustering
- hierarchical clustering
- categorical data
- false detections
- data points