Hybrid QSAR modeling of LD50 in organophosphorus nerve agents: a mechanistic approach using DFT and molecular docking
Youngchan Jang, Jeongyun Kim, Doo‐Hee Lee, Jin Yoo, J. PARK, Ku Kang
Topics & Concepts
Quantitative structure–activity relationshipNerve agentDocking (animal)ChemistryCombinatorial chemistryComputational chemistryComputational biologyStereochemistryOrganic chemistryBiologyMedicineEnzymeAcetylcholinesteraseNursingPesticide Exposure and ToxicityComputational Drug Discovery MethodsInsect and Pesticide Research