封面专题：IMS 图书馆：从库存到虚拟（ChemMedChem 20/2024）

IF 3.6 4区医学 Q2 CHEMISTRY, MEDICINAL ChemMedChem Pub Date : 2024-10-17 DOI:10.1002/cmdc.202482002

Dr. Teodora Djikic-Stojsic, Guillaume Bret, Dr. Gaëlle Blond, Dr. Nicolas Girard, Dr. Clothilde Le Guen, Dr. Claire Marsol, Dr. Martine Schmitt, Séverine Schneider, Dr. Frederic Bihel, Dr. Dominique Bonnet, Dr. Mihaela Gulea, Prof. Dr. Esther Kellenberger

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引用次数: 0

摘要

封面介绍了一种创建具有独特支架的多样化化学文库的方法。结合化学信息学家、有机合成化学家和药物化学家的专业知识，我们开发了两个文库。从 10000 多种库存化合物开始，基本化学库（eIMS）包含了 578 种原始和多样化的化合物，随时可以进行高通量筛选。此外，还利用化学信息学工具创建了虚拟化学库（vIMS），其中包含 821070 个独特的原创虚拟化合物。这就强调了在既定合成途径和药物化学指南的基础上进行高效的 "命中到先导"（hit-to-lead）优化。更多详情，请参阅 Esther Kellenberger 及其合作者撰写的文章 10.1002/cmdc.202400381。封面设计：Teodora Djikic-Stojsic。

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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Cover Feature: The IMS Library: from IN-Stock to Virtual (ChemMedChem 20/2024)

The cover represents an approach to creating a diverse chemical library with unique scaffolds. Combining the expertise of chemoinformaticians, organic synthetic chemists, and medicinal chemists, two libraries were developed. Starting with over 10000 in-stock compounds, the essential chemical library (eIMS) consists of 578 original and diverse compounds on plates, ready for high-throughput screening. Additionally, using chemoinformatics tools the virtual chemical library (vIMS) featuring 821070 unique, original, virtual compounds was created. This emphasized efficient hit-to-lead optimization, based on established synthetic pathways and medicinal chemistry guidelines. More details can be found in article 10.1002/cmdc.202400381 by Esther Kellenberger and co-workers. Cover design by Teodora Djikic-Stojsic.

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来源期刊

ChemMedChem 医学-药学

CiteScore

6.70

自引率

2.90%

发文量

280

审稿时长

1 months

期刊介绍： Quality research. Outstanding publications. With an impact factor of 3.124 (2019), ChemMedChem is a top journal for research at the interface of chemistry, biology and medicine. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemMedChem publishes primary as well as critical secondary and tertiary information from authors across and for the world. Its mission is to integrate the wide and flourishing field of medicinal and pharmaceutical sciences, ranging from drug design and discovery to drug development and delivery, from molecular modeling to combinatorial chemistry, from target validation to lead generation and ADMET studies. ChemMedChem typically covers topics on small molecules, therapeutic macromolecules, peptides, peptidomimetics, and aptamers, protein-drug conjugates, nucleic acid therapies, and beginning 2017, nanomedicine, particularly 1) targeted nanodelivery, 2) theranostic nanoparticles, and 3) nanodrugs. Contents ChemMedChem publishes an attractive mixture of: Full Papers and Communications Reviews and Minireviews Patent Reviews Highlights and Concepts Book and Multimedia Reviews.