Exploring biological efficacy of novel benzothiazole linked 2, 5-disubstituted-1, 3, 4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.
Meenakshi DuhanParvin KumarJayant SindhuRahul SinghMeena DeviAshwani KumarRamesh KumarSohan LalPublished in: Comput. Biol. Medicine (2021)
Keyphrases
- monte carlo
- molecular dynamics
- drug discovery
- markov chain
- monte carlo simulation
- importance sampling
- drug design
- monte carlo methods
- molecular dynamics simulations
- high performance computing
- particle filter
- monte carlo tree search
- markovian decision
- adaptive sampling
- scientific data
- biological data
- hiv protease
- graphical models
- protein folding
- data analysis