D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Conor D. ParksZied GaiebMichael ChiuHuanwang YangChenghua ShaoW. Patrick WaltersJohanna M. JansenGeorgia B. McGaugheyRichard A. LewisScott D. BembenekMichael K. AmeriksTara MirzadeganStephen K. BurleyRommie E. AmaroMichael K. GilsonPublished in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
- grand challenge
- drug design
- subcellular localization
- protein structure prediction
- contact map
- mhc class ii
- prediction accuracy
- drug discovery
- protein structure
- protein protein interactions
- protein secondary structure
- autonomous driving
- hiv protease
- protein protein
- protein sequences
- contact maps
- protein interaction
- amino acids
- protein tertiary structure
- graph cuts
- dna binding
- virtual screening
- predicting protein
- high throughput
- energy function
- markov random field
- image segmentation
- multiple sequence alignments
- physico chemical
- remote homology detection
- major histocompatibility complex
- grand challenges
- protein classification
- protein secondary structure prediction
- amino acid sequences
- computational methods
- pairwise