Alignment of molecules by the Monte Carlo optimization of molecular similarity indices.
Martin F. ParrettiRomano T. KroemerJeffrey H. RothmanW. Graham RichardsPublished in: J. Comput. Chem. (1997)
Keyphrases
- monte carlo
- monte carlo methods
- markov chain
- monte carlo simulation
- adaptive sampling
- molecular structure
- importance sampling
- monte carlo tree search
- particle filter
- monte carlo method
- similarity measure
- simulation study
- molecular structures
- virtual screening
- markovian decision
- variance reduction
- molecular interactions
- global illumination
- ligand docking
- chemical reactions
- matrix inversion
- policy evaluation
- game tree search
- particle filtering
- combinatorial optimization
- distance measure