Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations.
Mohamed OuabaneKhadija ZakiKamal TabtiMarwa AlaqarbehAbdelouahid SbaiChakib SekkateMohammed BouachrineTahar LakhlifiPublished in: Comput. Biol. Medicine (2024)
Keyphrases
- monte carlo
- molecular dynamics
- drug discovery
- simulation study
- molecular dynamics simulations
- monte carlo simulation
- higher order
- markov chain
- importance sampling
- particle filter
- adaptive sampling
- temporal difference
- monte carlo methods
- shape descriptors
- monte carlo tree search
- markovian decision
- global illumination
- stochastic approximation
- monte carlo method
- game tree search
- optimal strategy
- upper bound
- quasi monte carlo
- active learning