Toward a global maximization of the molecular similarity function: Superposition of two molecules.
Pere ConstansLluís AmatRamon Carbó-DorcaPublished in: J. Comput. Chem. (1997)
Keyphrases
- similarity function
- similarity measure
- pairwise
- cosine similarity
- distance function
- molecular structures
- molecular structure
- kernel methods
- similarity values
- molecular interactions
- virtual screening
- three dimensional
- drug discovery
- similarity scores
- multi class
- positive semidefinite
- objective function
- databases
- ligand docking