TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules.
Xavier GironésRamon Carbó-DorcaPublished in: J. Comput. Chem. (2004)
Keyphrases
- improved algorithm
- computational complexity
- learning algorithm
- optimal solution
- times faster
- worst case
- high accuracy
- cost function
- computational cost
- k means
- objective function
- segmentation algorithm
- preprocessing
- experimental evaluation
- least squares
- neural network
- recognition algorithm
- computationally efficient
- detection algorithm
- single pass
- multi objective
- convergence rate
- classification algorithm
- linear programming
- simulated annealing
- dynamic programming