* Corresponding authors

^a The Research Center for Computer-Aided Drug Discovery, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China
E-mail: shuguang.yuan@cadd2drug.org

^b University of Chinese Academy of Sciences, Beijing, China

^c AlphaMol Science Ltd, Allschwil, Switzerland

^d Shenzhen Key Laboratory of Drug Quality Standard Research, Shenzhen Institute of Drug Control, Shenzhen, Guangdong, China

^e Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
E-mail: horst.vogel@epfl.ch

^f Faculty of Pharmaceutical Sciences, Shenzhen University of Advanced Technology, Shenzhen, Guangdong, China

^g China Pharmaceutical University, Nanjing, Jiangsu, China