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Structural investigation, drug likeness scoring and structure activity/property relationships applied on 1,2,3-thiadiazole derivatives, with kinase inhibitors activity
(Editura Academiei Romane, 2017)
All calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initio/HF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals ...