MolSHAP: Interpreting Quantitative Structure-Activity Relationships Using Shapley Values of R-Groups

Tian, TZ; Li, SY; Fang, M; Zhao, D; Zeng, JY

Zhao, D; Zeng, JY (通讯作者)，Tsinghua Univ, Inst Interdisciplinary Informat Sci, Beijing 100084, Peoples R China.;Zeng, JY (通讯作者)，Westlake Univ, Res Ctr Ind Future, Hangzhou 310030, Peoples R China.;Zeng, JY (通讯作者)，Westlake Univ, Sch Engn, Hangzhou 310030, Peoples R China.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023; ():

Abstract

Optimizing the activities and properties of lead compoundsis anessential step in the drug discovery process. Despite recent advancesin machine learnin......

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