基于结构的虚拟筛选（SBVS）的技术和算法：概述

Q4 Pharmacology, Toxicology and Pharmaceutics

INDIAN DRUGS Pub Date : 2024-01-28 DOI:10.53879/id.61.01.13346

Raksha K. Rao, Somdatta Y. Chaudhari, Shailaja B. Jadhav, Pravin D. Chaudhari, Ujwala B. Yedake

{"title":"基于结构的虚拟筛选（SBVS）的技术和算法：概述","authors":"Raksha K. Rao, Somdatta Y. Chaudhari, Shailaja B. Jadhav, Pravin D. Chaudhari, Ujwala B. Yedake","doi":"10.53879/id.61.01.13346","DOIUrl":null,"url":null,"abstract":"Today, the world of science is constantly challenged with new genomics, which in turn is responsible for new disease-causing targets. Hence, there is a need for developing drugs acting against such targets. Computational methods are proving to be a mainstay in the drug discovery process, mainly through virtual screening. This review discusses about the recent advancements in structure-based drug design with reference to Virtual Screening along with its procedures from ligand preparation and protein preparation, docking, scoring function, databases, and virtual (VS) algorithms. Application of Structure-based VS in combination with other virtual screening techniques has also been highlighted in this review.","PeriodicalId":13409,"journal":{"name":"INDIAN DRUGS","volume":"394 8","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"TECHNIQUES AND ALGORITHMS FOR STRUCTURE-BASED VIRTUAL SCREENING (SBVS): AN OVERVIEW\",\"authors\":\"Raksha K. Rao, Somdatta Y. Chaudhari, Shailaja B. Jadhav, Pravin D. Chaudhari, Ujwala B. Yedake\",\"doi\":\"10.53879/id.61.01.13346\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Today, the world of science is constantly challenged with new genomics, which in turn is responsible for new disease-causing targets. Hence, there is a need for developing drugs acting against such targets. Computational methods are proving to be a mainstay in the drug discovery process, mainly through virtual screening. This review discusses about the recent advancements in structure-based drug design with reference to Virtual Screening along with its procedures from ligand preparation and protein preparation, docking, scoring function, databases, and virtual (VS) algorithms. Application of Structure-based VS in combination with other virtual screening techniques has also been highlighted in this review.\",\"PeriodicalId\":13409,\"journal\":{\"name\":\"INDIAN DRUGS\",\"volume\":\"394 8\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-01-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"INDIAN DRUGS\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.53879/id.61.01.13346\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"Pharmacology, Toxicology and Pharmaceutics\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"INDIAN DRUGS","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.53879/id.61.01.13346","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}

引用次数: 0

摘要

如今，科学界不断面临着新基因组学的挑战，而新基因组学又带来了新的致病靶点。因此，需要开发针对这些靶点的药物。计算方法被证明是药物发现过程中的主要手段，主要是通过虚拟筛选。这篇综述将讨论基于结构的药物设计的最新进展，其中包括虚拟筛选以及配体制备和蛋白质制备、对接、评分函数、数据库和虚拟（VS）算法等程序。本综述还强调了基于结构的虚拟筛选与其他虚拟筛选技术的结合应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

TECHNIQUES AND ALGORITHMS FOR STRUCTURE-BASED VIRTUAL SCREENING (SBVS): AN OVERVIEW

Today, the world of science is constantly challenged with new genomics, which in turn is responsible for new disease-causing targets. Hence, there is a need for developing drugs acting against such targets. Computational methods are proving to be a mainstay in the drug discovery process, mainly through virtual screening. This review discusses about the recent advancements in structure-based drug design with reference to Virtual Screening along with its procedures from ligand preparation and protein preparation, docking, scoring function, databases, and virtual (VS) algorithms. Application of Structure-based VS in combination with other virtual screening techniques has also been highlighted in this review.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

INDIAN DRUGS Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science

CiteScore

0.30

自引率

0.00%

发文量