D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Zied GaiebShuai LiuSymon GathiakaMichael ChiuHuanwang YangChenghua ShaoVictoria A. FeherW. Patrick WaltersBernd KuhnMarkus G. RudolphStephen K. BurleyMichael K. GilsonRommie E. AmaroPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- grand challenge
- drug design
- subcellular localization
- protein structure prediction
- contact map
- mhc class ii
- autonomous driving
- protein secondary structure
- protein protein interactions
- protein protein
- virtual screening
- prediction accuracy
- drug discovery
- dna binding
- contact maps
- hiv protease
- protein tertiary structure
- protein structure
- predicting protein
- protein interaction
- energy function
- high throughput
- protein secondary structure prediction
- binding sites
- secondary structure
- experimentally determined
- rank correlation
- protein function prediction
- gene prediction
- image segmentation
- physico chemical
- protein function