提高分子支架在药物化学和计算化学中的效用。 - Suppr

Improving the utility of molecular scaffolds for medicinal and computational chemistry.

作者信息

Bajorath Jürgen

机构信息

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.

出版信息

Future Med Chem. 2018 Jul 1;10(14):1645-1648. doi: 10.4155/fmc-2018-0106. Epub 2018 Jun 29.

DOI:10.4155/fmc-2018-0106

PMID:29957045

Abstract

摘要

相似文献

Improving the utility of molecular scaffolds for medicinal and computational chemistry.

Future Med Chem. 2018 Jul 1;10(14):1645-1648. doi: 10.4155/fmc-2018-0106. Epub 2018 Jun 29.

Target family-directed exploration of scaffolds with different SAR profiles.

J Chem Inf Model. 2011 Dec 27;51(12):3138-48. doi: 10.1021/ci200461w. Epub 2011 Nov 30.

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry.

J Med Chem. 2016 May 12;59(9):4062-76. doi: 10.1021/acs.jmedchem.5b01746. Epub 2016 Feb 3.

A data mining method to facilitate SAR transfer.

J Chem Inf Model. 2011 Aug 22;51(8):1857-66. doi: 10.1021/ci200254k. Epub 2011 Aug 8.

Editorial (hot topic: using cheminformatics for drug and target discovery in medicinal chemistry).

Curr Top Med Chem. 2013;13(10):1139-40. doi: 10.2174/15680266113139990001.

Computational prediction of drug-target interactions in medicinal chemistry.

Curr Top Med Chem. 2013;13(14):1619-21. doi: 10.2174/15680266113139990112.

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists.

Eur J Med Chem. 2012 Aug;54:679-89. doi: 10.1016/j.ejmech.2012.06.024. Epub 2012 Jun 21.

An overview of the diversity represented in commercially-available databases.

Mol Divers. 2002;5(4):175-83. doi: 10.1023/a:1021363906868.

The scaffold tree: an efficient navigation in the scaffold universe.

Methods Mol Biol. 2011;672:245-60. doi: 10.1007/978-1-60761-839-3_10.

Matched molecular pair analysis of small molecule microarray data identifies promiscuity cliffs and reveals molecular origins of extreme compound promiscuity.

J Med Chem. 2012 Nov 26;55(22):10220-8. doi: 10.1021/jm301292a. Epub 2012 Oct 22.

引用本文的文献

Going beyond SMILES enumeration for data augmentation in generative drug discovery.

Digit Discov. 2025 Aug 14. doi: 10.1039/d5dd00028a.

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).

J Cheminform. 2022 Nov 10;14(1):79. doi: 10.1186/s13321-022-00656-x.

Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.

Molecules. 2021 Aug 31;26(17):5291. doi: 10.3390/molecules26175291.

A general approach for retrosynthetic molecular core analysis.

J Cheminform. 2019 Sep 24;11(1):61. doi: 10.1186/s13321-019-0380-5.

Finding Constellations in Chemical Space Through Core Analysis.

Front Chem. 2019 Jul 16;7:510. doi: 10.3389/fchem.2019.00510. eCollection 2019.

Inhibitors of DNA Methyltransferases From Natural Sources: A Computational Perspective.

Front Pharmacol. 2018 Oct 10;9:1144. doi: 10.3389/fphar.2018.01144. eCollection 2018.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型，支持多种主流文档格式。

立即体验

Improving the utility of molecular scaffolds for medicinal and computational chemistry.

作者信息

机构信息

出版信息

相似文献

引用本文的文献

文献AI研究员

用中文搜PubMed

文档翻译

Suppr 超能文献

相似文献

引用本文的文献