Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand Challenge.
Mikhail IgnatovCong LiuAndrey AlekseenkoZhuyezi SunDzmitry PadhornySergei KotelnikovAndrey M. KazennovIvan GrebenkinYaroslav KholodovIstvan KolosvariAlberto PérezKen A. DillDima KozakovPublished in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
- monte carlo
- grand challenge
- drug design
- protein structure prediction
- subcellular localization
- contact map
- mhc class ii
- protein protein
- protein complexes
- monte carlo simulation
- pose estimation
- markov chain
- protein protein interactions
- drug discovery
- importance sampling
- predicting protein
- protein interaction
- autonomous driving
- hiv protease
- monte carlo methods
- protein sequences
- dna binding
- protein structure
- particle filter
- virtual screening
- search algorithm
- matrix inversion
- monte carlo tree search
- adaptive sampling
- grand challenges
- feature space
- protein function
- amino acids
- low dimensional
- variance reduction
- binding sites
- computational biology
- confidence intervals
- computational methods
- binding peptides
- least squares
- markovian decision