Shape-based virtual screening with volumetric aligned molecular shapes.
David Ryan KoesCarlos J. CamachoPublished in: J. Comput. Chem. (2014)
Keyphrases
- virtual screening
- drug discovery
- shape representation
- chemical structures
- similarity searching
- high throughput
- binding sites
- level set
- shape analysis
- shape descriptors
- scoring function
- shape matching
- similarity search
- data sets
- data mining
- biological systems
- early stage
- data collection
- chemical compounds
- optimal assignment
- multimedia