Recent advances in computational and experimental protein-ligand affinity determination techniques.

IF 6 2区 医学 Q1 PHARMACOLOGY & PHARMACY
Expert Opinion on Drug Discovery Pub Date : 2024-06-01 Epub Date: 2024-05-07 DOI:10.1080/17460441.2024.2349169
Visvaldas Kairys, Lina Baranauskiene, Migle Kazlauskiene, Asta Zubrienė, Vytautas Petrauskas, Daumantas Matulis, Egidijus Kazlauskas
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引用次数: 0

Abstract

Introduction: Modern drug discovery revolves around designing ligands that target the chosen biomolecule, typically proteins. For this, the evaluation of affinities of putative ligands is crucial. This has given rise to a multitude of dedicated computational and experimental methods that are constantly being developed and improved.

Areas covered: In this review, the authors reassess both the industry mainstays and the newest trends among the methods for protein - small-molecule affinity determination. They discuss both computational affinity predictions and experimental techniques, describing their basic principles, main limitations, and advantages. Together, this serves as initial guide to the currently most popular and cutting-edge ligand-binding assays employed in rational drug design.

Expert opinion: The affinity determination methods continue to develop toward miniaturization, high-throughput, and in-cell application. Moreover, the availability of data analysis tools has been constantly increasing. Nevertheless, cross-verification of data using at least two different techniques and careful result interpretation remain of utmost importance.

计算和实验蛋白质配体亲和力测定技术的最新进展。
简介现代药物发现围绕着设计能靶向所选生物大分子(通常是蛋白质)的配体展开。为此,评估潜在配体的亲和力至关重要。这催生了大量专用的计算和实验方法,这些方法也在不断发展和改进:在这篇综述中,作者重新评估了蛋白质-小分子亲和力测定方法的行业主流和最新趋势。他们讨论了计算亲和力预测和实验技术,介绍了它们的基本原理、主要局限和优势。专家意见:亲和力测定方法在不断发展:亲和力测定方法不断向微型化、高通量和细胞内应用方向发展。此外,数据分析工具的可用性也在不断提高。尽管如此,使用至少两种不同的技术交叉验证数据和仔细解读结果仍然至关重要。
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来源期刊
CiteScore
10.20
自引率
1.60%
发文量
78
审稿时长
6-12 weeks
期刊介绍: Expert Opinion on Drug Discovery (ISSN 1746-0441 [print], 1746-045X [electronic]) is a MEDLINE-indexed, peer-reviewed, international journal publishing review articles on novel technologies involved in the drug discovery process, leading to new leads and reduced attrition rates. Each article is structured to incorporate the author’s own expert opinion on the scope for future development. The Editors welcome: Reviews covering chemoinformatics; bioinformatics; assay development; novel screening technologies; in vitro/in vivo models; structure-based drug design; systems biology Drug Case Histories examining the steps involved in the preclinical and clinical development of a particular drug The audience consists of scientists and managers in the healthcare and pharmaceutical industry, academic pharmaceutical scientists and other closely related professionals looking to enhance the success of their drug candidates through optimisation at the preclinical level.
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