Prediction of Water Distributions and Displacement at Protein-Ligand Interfaces.
Noam Morningstar-KywiKaichen WangThomas R. AsbellZhaohui WangJason B. GilesJiawei LaiDab BrillBrian T. SutchIan S. HaworthPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- drug design
- protein structure prediction
- subcellular localization
- contact map
- virtual screening
- drug discovery
- protein secondary structure
- prediction accuracy
- prediction algorithm
- protein protein
- protein interaction
- protein structure
- meteorological data
- predicting protein
- air temperature
- protein homology
- power law
- contact maps
- prediction error
- user interface
- protein sequences
- protein tertiary structure
- probability distribution
- protein protein interactions
- amino acids
- molecular dynamics
- protein function prediction
- remote homology detection
- protein function
- protein secondary structure prediction
- protein folding
- computational methods
- high throughput
- optical flow