Blinded prediction of protein-ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4.
Junjie ZouChuan TianCarlos SimmerlingPublished in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
- grand challenge
- drug design
- subcellular localization
- protein structure prediction
- contact map
- mhc class ii
- prediction accuracy
- drug discovery
- protein secondary structure
- autonomous driving
- protein protein interactions
- protein protein
- virtual screening
- predicting protein
- hiv protease
- protein structure
- remote homology detection
- protein tertiary structure
- dna binding
- grand challenges
- protein function prediction
- protein secondary structure prediction
- protein interaction data
- data integration
- physicochemical properties
- experimentally determined
- pairwise
- protein chains
- contact maps
- gene prediction
- protein sequences
- amino acids
- protein interaction