Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach.
Joseph A. MorroneJeffrey K. WeberTien HuynhHeng LuoWendy D. CornellPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- deep learning
- hiv protease
- drug design
- contact map
- coarse grained
- protein protein interactions
- physicochemical properties
- unsupervised learning
- protein structure prediction
- machine learning
- high throughput
- sequence analysis
- protein protein
- virtual screening
- weakly supervised
- graph structure
- active learning
- bayesian networks