Prediction of Binding Free Energy of Protein–Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method

• Lina Dong,
• Xiaoyang Qu,
• Yuan Zhao,
• Binju Wang

Affiliations

Lina Dong

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, P. R. China

Xiaoyang Qu

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, P. R. China

Yuan Zhao

The Key Laboratory of Natural Medicine and Immuno-Engineering, Henan University, Kaifeng, P. R. China

Binju Wang

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, P. R. China