Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions.
Edelmiro MomanMaria GrishinaVladimir PotemkinPublished in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
- scoring functions
- machine learning
- scoring function
- virtual screening
- drug discovery
- feature selection
- pairwise
- high throughput
- machine learning algorithms
- text classification
- learning algorithm
- natural language processing
- similarity measure
- data mining
- structure learning
- knowledge representation
- feature vectors
- image retrieval
- reinforcement learning
- decision trees
- information extraction
- text mining
- probabilistic model
- model selection
- active learning
- digital libraries
- bayesian networks