Assessing the information content of structural and protein-ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning.
Raquel Rodríguez-PérezFilip MiljkovicJürgen BajorathPublished in: J. Cheminformatics (2020)
Keyphrases
- information content
- machine learning
- active learning
- pattern recognition
- mutual information
- supervised learning
- decision trees
- support vector machine
- text classification
- training set
- sequence alignment
- feature selection
- normal form
- machine learning methods
- drug discovery
- training data
- computer vision
- feature vectors
- semi supervised
- semantic similarity
- data mining
- feature space
- learning algorithm
- protein structure
- artificial intelligence
- information extraction
- pairwise
- natural language
- attribute values
- high level