Ligand and structure-based virtual screening approaches in drug discovery: minireview.

IF 3.9 2区化学 Q2 CHEMISTRY, APPLIED

Molecular Diversity Pub Date : 2024-09-02 DOI:10.1007/s11030-024-10979-6

Matheus Nunes da Rocha, Damião Sampaio de Sousa, Francisco Rogenio da Silva Mendes, Helcio Silva Dos Santos, Gabrielle Silva Marinho, Márcia Machado Marinho, Emmanuel Silva Marinho

引用次数: 0

Abstract

The compilation of ligand and structure-based molecular modeling methods has become an important practice in virtual screening applied to drug discovery. This systematic review addresses and ranks various virtual screening strategies to drive the selection of the optimal method for studies that have as their starting point a multi-ligand investigation and investigation based on the protein structure of a therapeutic target. This study shows examples of applications and an evaluation based on the objective and problematic of a series of virtual screening studies present in the ScienceDirect® database. The results showed that the molecular docking technique is widely used in scientific production, indicating that approaches that use protein structure as a starting point are the most promising strategy for drug discovery that relies on virtual screening-based research.

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药物发现中的配体和基于结构的虚拟筛选方法：小视图。

配体和基于结构的分子建模方法的汇编已成为虚拟筛选应用于药物发现的重要实践。这篇系统性综述探讨了各种虚拟筛选策略并对其进行了排序，以便为以多配体研究和基于治疗靶点蛋白质结构的研究为出发点的研究选择最佳方法。本研究展示了一些应用实例，并根据 ScienceDirect® 数据库中一系列虚拟筛选研究的目标和问题进行了评估。结果表明，分子对接技术在科研生产中得到了广泛应用，这表明以蛋白质结构为出发点的方法是依赖虚拟筛选研究发现药物的最有前途的策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Diversity 化学-化学综合

CiteScore

7.30

自引率

7.90%

发文量

219

审稿时长

2.7 months

期刊介绍： Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;