Molecular tweaking by generative cheminformatics and ligand-protein structures for rational drug discovery.

IF 4.5 2区医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Bioorganic Chemistry Pub Date : 2024-12-01 Epub Date: 2024-10-28 DOI:10.1016/j.bioorg.2024.107920

Ashwini K Nangia

引用次数: 0

Abstract

The purpose of this review is two-fold: (1) to summarize artificial intelligence and machine learning approaches and document the role of ligand-protein structures in directing drug discovery; (2) to present examples of drugs from the recent literature (past decade) of case studies where such strategies have been applied to accelerate the discovery pipeline. Compared to 50 years ago when drug discovery was largely a synthetic chemist driven research exercise, today a holistic approach needs to be adopted with seamless integration between synthetic and medicinal chemistry, supramolecular complexes, computations, artificial intelligence, machine learning, structural biology, chemical biology, diffraction analytical tools, drugs databases, and pharmacology. The urgency for an integrated and collaborative platform to accelerate drug discovery in an academic setting is emphasized.

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通过生成式化学信息学和配体-蛋白质结构进行分子调整，促进合理药物开发。

本综述有两个目的：(1) 总结人工智能和机器学习方法，记录配体-蛋白质结构在指导药物发现中的作用；(2) 从最近（过去十年）的文献中介绍应用此类策略加速药物发现的案例研究。与 50 年前药物发现主要由合成化学家驱动的研究工作相比，今天需要采用一种整体方法，将合成化学和药物化学、超分子复合物、计算、人工智能、机器学习、结构生物学、化学生物学、衍射分析工具、药物数据库和药理学无缝整合在一起。强调了在学术环境中加快药物发现的综合协作平台的紧迫性。

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

Bioorganic Chemistry 生物-生化与分子生物学

CiteScore

9.70

自引率

3.90%

发文量

679

审稿时长

31 days

期刊介绍： Bioorganic Chemistry publishes research that addresses biological questions at the molecular level, using organic chemistry and principles of physical organic chemistry. The scope of the journal covers a range of topics at the organic chemistry-biology interface, including: enzyme catalysis, biotransformation and enzyme inhibition; nucleic acids chemistry; medicinal chemistry; natural product chemistry, natural product synthesis and natural product biosynthesis; antimicrobial agents; lipid and peptide chemistry; biophysical chemistry; biological probes; bio-orthogonal chemistry and biomimetic chemistry. For manuscripts dealing with synthetic bioactive compounds, the Journal requires that the molecular target of the compounds described must be known, and must be demonstrated experimentally in the manuscript. For studies involving natural products, if the molecular target is unknown, some data beyond simple cell-based toxicity studies to provide insight into the mechanism of action is required. Studies supported by molecular docking are welcome, but must be supported by experimental data. The Journal does not consider manuscripts that are purely theoretical or computational in nature. The Journal publishes regular articles, short communications and reviews. Reviews are normally invited by Editors or Editorial Board members. Authors of unsolicited reviews should first contact an Editor or Editorial Board member to determine whether the proposed article is within the scope of the Journal.