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

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成果类型：

期刊论文

作者：

Liu, Jiaqi;Wan, Jian*;Ren, Yanliang;Shao, Xubo;Xu, Xin;...

通讯作者：

Wan, Jian;Rao, L;Xu, X

作者机构：

[Rao, Li; Shao, Xubo; Liu, Jiaqi; Wan, Jian; Ren, Yanliang] Cent China Normal Univ, Natl Key Lab Green Pesticide, Hubei Int Sci & Technol Cooperat Base Pesticide &, Key Lab Pesticide & Chem Biol,Minist Educ,Coll Che, Wuhan 43009, Peoples R China.

[Xu, Xin] Fudan Univ, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Minist Educ MOE,Lab Computat Phys Sci, Shanghai 200433, Peoples R China.

[Wan, J; Rao, L] Cent China Normal Univ, Natl Key Lab Green Pesticide, Hubei Int Sci & Technol Cooperat Base Pesticide &, Key Lab Pesticide & Chem Biol,Minist Educ,Coll Che, Wuhan 43009, Peoples R China.

通讯机构：

[Xu, X ; Wan, J; Rao, L ]

Cent China Normal Univ, Natl Key Lab Green Pesticide, Hubei Int Sci & Technol Cooperat Base Pesticide &, Key Lab Pesticide & Chem Biol,Minist Educ,Coll Che, Wuhan 43009, Peoples R China.

Fudan Univ, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Minist Educ MOE,Lab Computat Phys Sci, Shanghai 200433, Peoples R China.

语种：

英文

期刊：

Journal of Chemical Information and Modeling

ISSN：

1549-9596

年：

2023

卷：

期：

页码：

4850-4863

DOI：

10.1021/acs.jcim.3c00776

基金类别：

Natural Science Foundation of China [21873035, 22177036, 21603081, 22233002]; Program for the PCSIRT [IRT0953]; Fundamental Research Funds for the Central Universities [CCNU22JC007]; Program of Introducing Talents of Discipline to Universities of China (111 program) [B17019]

机构署名：

本校为第一且通讯机构

院系归属：

化学学院

摘要：

Accurate prediction of the protein-ligand binding affinity (PLBA) with an affordable cost is one of the ultimate goals in the field of structure-based drug design (SBDD), as well as a great challenge in the computational and theoretical chemistry. Herein, we have systematically addressed the complicated solvation and desolvation effects on the PLBA brought by the difference of the explicit water in the protein cavity before and after ligands bind to the protein-binding site. Based on the new solvation model, a nonfitting method at the first-principles level for the PLBA prediction was develope...

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

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