ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers.
K. Shawn WattsPranav DalalRobert B. MurphyWoody ShermanRichard A. FriesnerJohn C. ShelleyPublished in: J. Chem. Inf. Model. (2010)
Keyphrases
- cost function
- preprocessing
- synthetic data
- high precision
- computational cost
- computationally efficient
- neural network
- similarity measure
- search methods
- objective function
- search algorithm
- pairwise
- denoising
- high accuracy
- optimization algorithm
- highly efficient
- optimization method
- generation method
- high efficiency
- classification method
- artificial neural networks
- support vector
- multiscale
- decision trees
- genetic algorithm
- information retrieval