DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein–Ligand Binding Affinity Prediction-Reference-Cited by-同舟云学术

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein–Ligand Binding Affinity Prediction

Published:2023-08-04 Issue:15 Volume:63 Page:4850-4863
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Liu Jiaqi¹,Wan Jian¹^ORCID,Ren Yanliang¹^ORCID,Shao Xubo¹,Xu Xin²^ORCID,Rao Li¹^ORCID

Affiliation:

1. National Key Laboratory of Green Pesticide, Key Laboratory of Pesticide & Chemical Biology of Ministry of Education, Hubei International Scientific and Technological Cooperation Base of Pesticide and Green Synthesis, College of Chemistry, Central China Normal University, Wuhan 43009, People’s Republic of China

2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education (MOE) Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, People’s Republic of China

Funder

Program for Changjiang Scholars and Innovative Research Team in University

Fundamental Research Funds for the Central Universities

National Natural Science Foundation of China

Higher Education Discipline Innovation Project

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00776

Reference92 articles.