Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model.
Jannis BornTien HuynhAstrid StroobantsWendy D. CornellMatteo ManicaPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- computational model
- prediction model
- input data
- prediction accuracy
- neural network
- probabilistic model
- mathematical model
- computational models
- distributed representations
- financial time series
- probability models
- temporal sequences
- predictive model
- formal model
- management system
- cost function
- reinforcement learning
- high level