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Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations

Mohamed Ouabane, Khadija Zaki, Kamal Tabti, Marwa Alaqarbeh, Abdelouahid Sbai, Chakib Sekkate, Mohammed Bouachrıne, Tahar Lakhlifi

2023Computers in Biology and Medicine27 citationsDOI

Topics & Concepts

Quantitative structure–activity relationshipMolecular descriptorNitrobenzeneTetrahymena pyriformisMonte Carlo methodChemistryComputer scienceBiological systemComputational chemistryMachine learningMathematicsStatisticsOrganic chemistryBiologyTetrahymenaCatalysisBiochemistryComputational Drug Discovery MethodsChemistry and Chemical EngineeringMachine Learning in Materials Science
Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations | Litcius