Approximation Algorithms for 3-D Commom Substructure Identification in Drug and Protein Molecules.
Samarjit ChakrabortySomenath BiswasPublished in: WADS (1999)
Keyphrases
- approximation algorithms
- molecular structures
- virtual screening
- chemical compounds
- drug discovery
- special case
- np hard
- mass spectrometry
- graph data
- vertex cover
- pharmaceutical industry
- worst case
- similarity searching
- minimum cost
- primal dual
- drug design
- facility location problem
- open shop
- physico chemical
- network design problem
- set cover
- precedence constraints
- approximation ratio
- np hardness
- approximation schemes
- undirected graph
- ligand docking
- constant factor
- graph mining
- protein structure
- computational complexity
- scoring function
- binding sites
- high throughput