Enhancing Specificity and Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Chemical and Shape Features-A Case Study of HIV Protease Inhibitors.
Deepangi PanditSung-Sau SoHongmao SunPublished in: J. Chem. Inf. Model. (2006)
Keyphrases
- shape features
- virtual screening
- hiv protease
- drug discovery
- binding sites
- coarse grained
- chemical structures
- human immunodeficiency virus
- fine grained
- protein protein interactions
- sequence analysis
- sequence data
- drug resistance
- systems biology
- shape matching
- shape descriptors
- texture features
- early stage
- data mining
- linear support vector machines
- feature vectors
- gene expression
- discovery process
- similarity searching
- scientific data
- dna sequences
- high throughput
- knowledge discovery
- biological systems
- network topology
- biological sequences
- high precision
- knn
- data structure
- feature extraction
- decision trees