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*Correspondence: Wenjuan He, [email protected] Zhou, [email protected] These authors have contributed equally to this work ORCID: Hao Zhou, orcid.org/0000-0002-8411-1589 Disclaimer All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers

For instance, the QikProp module from Schrdinger software predicts key pharmacokinetic parameters such as logP, logS, Caco-2 cell permeability, serum protein binding, and human ether-a-go-go related gene (hERG)-K ion channel blocking

doi:10.1016/j.cub.2014.05.045 113