评分函数在蛋白质-配体结合方面的应用研究进展  

PROGRESS IN THE APPLICATION OF SCORING FUNCTION IN PROTEIN-LIGAND BINDING

作　　者：曹雨康 江健 刘杰 Cao Yukang;Jiang Jian;Liu Jie(School of Mathematics and Computer Science,Wuhan Textile University,Wuhan 430200,Hubei,China;Research Center of Nonlinear Science,School of Mathematics and Computer Science,Wuhan Textile University,Wuhan 430200,Hubei,China)

机构地区：[1]武汉纺织大学数学与计算机学院,湖北武汉430200 [2]武汉纺织大学数学与计算机学院非线性科学研究中心,湖北武汉430200

出　　处：《计算机应用与软件》2023年第7期61-70,共10页Computer Applications and Software

基　　金：国家自然科学基金面上项目(61573011)。

摘　　要：评分函数作为一种计算方法,广泛应用于基于结构的药物设计中,用于评估蛋白质与配体的相互作用,但分类有些混乱。提出一种适当的分类方案及命名约定并讨论这些分类的区别与联系,有助于反映评分函数在预测蛋白质与配体结合情况这一领域的最新进展,并明确进一步的研究方向。简要介绍不同类型的评分函数在蛋白质与配体相互作用中的应用情况,并对当前评分函数所存在的一些问题进行总结,从研究和应用两个方面对评分函数的发展方向进行展望。Scoring function is a kind of computational method,which is widely-used to design the structure-based drug,and evaluate the interactions between proteins and ligands,but the classification of them is confusing.This paper proposes an appropriate classification scheme and naming convention and discusses the differences and connections between these classifications,which is helpful to reflect the latest progress of the use of scoring functions in predicting the protein-ligand binding,and clarify the further research direction.This paper briefly introduced the application of different scoring functions in the protein-ligand binding,summarized some problems existing in the current scoring functions,and prospected the development direction of scoring function from the research and application aspects.

关 键 词：评分函数 蛋白质配体结合 机器学习 药物设计 

分 类 号：TP391.7[自动化与计算机技术—计算机应用技术]