Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Francesc Sabanés ZariquieyAdrià PérezMaciej MajewskiEmilio GallicchioGianni De FabritiisPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- neural network
- dynamic programming
- detection method
- objective function
- similarity measure
- preprocessing
- pairwise
- prior knowledge
- experimental evaluation
- estimation accuracy
- high accuracy
- model selection
- synthetic data
- optimization method
- classification method
- segmentation method
- classification accuracy
- support vector machine svm
- computationally efficient
- mutual information
- probabilistic model
- computational complexity
- image segmentation