Allostery Illuminated：利用人工智能和机器学习进行药物研发

IF 4 3区医学 Q2 CHEMISTRY, MEDICINAL

ACS Medicinal Chemistry Letters Pub Date : 2024-08-30 DOI:10.1021/acsmedchemlett.4c0026010.1021/acsmedchemlett.4c00260

Maria-Jesus Blanco*, Melissa J. Buskes, Rajiv G. Govindaraj, Jonathan J. Ipsaro, Joann E. Prescott-Roy and Anil K. Padyana,

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引用次数: 0

摘要

在过去几年中，人工智能（AI）和机器学习（ML）工具在药物发现领域得到了快速应用。在本篇微观视角中，我们对最近人工智能/ML在发现异构调节剂方面的应用进行了评论，重点是AlphaFold、基于结构的药物发现（SBDD）和药物化学应用方面的突破。我们将讨论这些技术如何促进药物发现，以及在确定异构体结合位点和配体方面仍然存在的挑战。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery

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Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery

In the past several years there has been rapid adoption of artificial intelligence (AI) and machine learning (ML) tools for drug discovery. In this Microperspective, we comment on recent AI/ML applications to the discovery of allosteric modulators, focusing on breakthroughs with AlphaFold, structure-based drug discovery (SBDD), and medicinal chemistry applications. We discuss how these technologies are facilitating drug discovery and the remaining challenges to identify allosteric binding sites and ligands.

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来源期刊

ACS Medicinal Chemistry Letters CHEMISTRY, MEDICINAL-

CiteScore

7.30

自引率

2.40%

发文量

328

审稿时长

1 months

期刊介绍： ACS Medicinal Chemistry Letters is interested in receiving manuscripts that discuss various aspects of medicinal chemistry. The journal will publish studies that pertain to a broad range of subject matter, including compound design and optimization, biological evaluation, drug delivery, imaging agents, and pharmacology of both small and large bioactive molecules. Specific areas include but are not limited to: Identification, synthesis, and optimization of lead biologically active molecules and drugs (small molecules and biologics) Biological characterization of new molecular entities in the context of drug discovery Computational, cheminformatics, and structural studies for the identification or SAR analysis of bioactive molecules, ligands and their targets, etc. Novel and improved methodologies, including radiation biochemistry, with broad application to medicinal chemistry Discovery technologies for biologically active molecules from both synthetic and natural (plant and other) sources Pharmacokinetic/pharmacodynamic studies that address mechanisms underlying drug disposition and response Pharmacogenetic and pharmacogenomic studies used to enhance drug design and the translation of medicinal chemistry into the clinic Mechanistic drug metabolism and regulation of metabolic enzyme gene expression Chemistry patents relevant to the medicinal chemistry field.