Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons.
Trent E. BaliusSudipto MukherjeeRobert C. RizzoPublished in: J. Comput. Chem. (2011)
Keyphrases
- experimental evaluation
- high accuracy
- quantitative evaluation
- information retrieval
- preprocessing
- evaluation method
- detection method
- main contribution
- computational complexity
- synthetic data
- error rate
- theoretical analysis
- neural network
- computational cost
- pairwise
- support vector machine
- input data
- computationally efficient
- similarity measure
- significant improvement
- support vector machine svm
- prior knowledge
- evolutionary algorithm
- artificial neural networks
- mathematical model
- matching algorithm
- optimization method
- gold standard
- objective function