计算生物学在药学研究中的应用  

Application of computational biology in pharmaceutical research

作　　者：汤佳宁 孙洋 TANG Jia-ning;SUN Yang(State Key Laboratory of Pharmaceutical Biotechnology,School of Life Sciences,Nanjing University,Nanjing 210023,China)

机构地区：[1]南京大学生命科学学院,医药生物技术全国重点实验室,江苏南京210023

出　　处：《药学学报》2024年第8期2192-2198,共7页Acta Pharmaceutica Sinica

基　　金：国家重点研发计划资助“中医药现代化”重点专项(2022YFC3500200,2022YFC3500202)。

摘　　要：计算生物学(computational biology)属于生物学的一个分支,是指开发和应用数据分析及理论的方法、数学建模和计算机仿真技术等,用于生物学、行为学和社会群体系统的研究的一门学科。近年来,计算生物学越来越受到重视,这主要是因为高通量技术大大提高了数据的生成能力。海量计算数据的生成带动了设备计算能力的不断增长,数据的复杂性和异质性也需要更加系统的分析方法,它们共同推动着计算生物学的发展。随着大数据时代的发展,生物学研究和实验的数据呈指数型增长,单一的观察和实验已经无法支撑高复杂性的数据,计算生物学成为药物研究的一个重要且有力的工具。目前,计算生物学已经应用于肽合成与小分子设计、虚拟筛选、蛋白质结构与蛋白质相互作用预测、数据库构建、生物活性物质预测和药物释放监测等多个领域,从而为药物靶点预测、药物设计、药物筛选及药物的临床应用等多个药物研究的过程提供帮助。计算生物学如今已成为相较于传统药物研究工具更加省时省力的“臂膀”,同时药物研发的需求也不断推动着计算生物学的发展。二者相辅相成,共同发展,计算生物学已成为药物研究不可分割的一部分。Computational biology is a branch of biology that develops and applies data analysis and theoretical methods,mathematical modeling,and computer simulation techniques for the study of biological,behavioral,and social group systems.In recent years,computational biology has received increasing attention,mainly because high-throughput technologies have greatly improved the ability to generate data.The generation of massive computational data drives the increasing computing power of devices,and the complexity and heterogeneity of data also require more systematic analysis methods,which jointly promote the development of computational biology.With the development of the era of big data,the data of biological research and experiments has increased exponentially.A single observation and experiment can no longer support high-complexity data,and computational biology has become an important and powerful tool for drug research.At present,computational biology has been applied in many fields,such as peptide synthesis and small molecule design,virtual screening,protein structure and protein interaction prediction,database construction,bioactive substance prediction and drug release monitoring,so as to provide assistance for multiple drug research processes such as drug target prediction,drug design,drug screening and drug clinical application.Computational biology has become a more time-and labor-saving"arm"than traditional drug research tools,and at the same time,the demand for drug research and development continues to promote the development of computational biology.The two complement each other and develop together,and computational biology has become an integral part of drug research.

关 键 词：计算生物学 药学 药物靶点预测 药物筛选 药物设计 应用 

分 类 号：R966[医药卫生—药理学]