Decoding ROCK1 inhibition: A comprehensive computational analysis of key binding determinants for rational design of novel neurotherapeutics
Ashish Gupta, Rituraj Purohit
Topics & Concepts
Molecular dynamicsRational designROCK1Computational biologyDocking (animal)Computer scienceAmino acidChemistryDecoding methodsDrug designDrug discoveryComputational chemistryBiological systemBinding siteEnergy landscapeMolecular modelCombinatorial chemistryStability (learning theory)Virtual screeningEncoding (memory)BiochemistryDynamics (music)KinaseInteraction energyEnergy (signal processing)Computational Drug Discovery Methods