Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method

Yuchen Sun, Tingjun Hou, Xibing He, Viet Hoang Man, Junmei Wang

Abstract: The logarithm of n-octanol–water partition coefficient (logP) is frequently used as an indicator of lipophilicity in drug discovery, which has substantial impacts on the absorption, distribution, met...