浏览肽/肽低聚物的 1E+60 化学空间。

IF 2.8 4区医学 Q3 CHEMISTRY, MEDICINAL

Molecular Informatics Pub Date : 2024-10-10 DOI:10.1002/minf.202400186

Markus Orsi, Jean-Louis Reymond

引用次数: 0

摘要

在此，我们报告了一个由 1E+60 个成员组成的虚拟库，这是对类药物化学空间大小的常见估计。该库由线性或环状低聚物组成，分子大小在肽类药物的范围内。我们利用遗传算法演示了基于配体的虚拟筛选。

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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Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers.

Herein we report a virtual library of 1E+60 members, a common estimate for the size of the drug-like chemical space. The library consists of linear or cyclic oligomers forming molecules within the size range of peptide drugs. We demonstrate ligand-based virtual screening using a genetic algorithm.

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来源期刊

Molecular Informatics CHEMISTRY, MEDICINAL-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

7.30

自引率

2.80%

发文量

审稿时长

3 months

期刊介绍： Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010. Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation. The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.