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In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies

Kamal Tabti, Larbi Elmchichi, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrıne, Tahar Lakhlifi, Arabinda Ghosh

2021Journal of Molecular Structure52 citationsDOI

Topics & Concepts

ChemistryQuantitative structure–activity relationshipIn silicoMolecular dynamicsDocking (animal)Steric effectsMolecular modelComputational biologyStereochemistryComputational chemistryBiochemistryGeneNursingBiologyMedicineComputational Drug Discovery MethodsSynthesis and biological activityMacrophage Migration Inhibitory Factor
In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies | Litcius