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一系列具有高命中率的筛选化合物，用于探索多靶点活性和检测干扰。

Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference.

作者信息

Stumpfe Dagmar, Gilberg Erik, Bajorath Jürgen

机构信息

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr 2, D-53113 Bonn, Germany.

出版信息

Future Sci OA. 2018 Jan 5;4(3):FSO279. doi: 10.4155/fsoa-2017-0137. eCollection 2018 Mar.

DOI:10.4155/fsoa-2017-0137
PMID:29568568
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5861374/
Abstract

AIM

Generation of a database of analog series (ASs) with high assay hit rates for the exploration of assay interference and multi-target activities of compounds.

METHODOLOGY

ASs were computationally extracted from extensively tested screening compounds with high hit rates.

DATA

A total of 6941 ASs were assembled comprising 14,646 unique compounds that were tested in a total of 1241 different assays covering 426 specified targets. These ASs were organized and prioritized on the basis of different activity and assay frequency criteria. All ASs and associated information are made available in an open access deposition.

NEXT STEPS

The large set of ASs will be further analyzed computationally and from a chemical perspective to identify assay interference compounds and candidates for exploring target promiscuity.

摘要

目的

生成具有高检测命中率的类似物系列（ASs）数据库，用于探索化合物的检测干扰和多靶点活性。

方法

通过计算从大量经过测试且命中率高的筛选化合物中提取ASs。

数据

共收集了6941个ASs，包含14646种独特化合物，这些化合物在总共1241种不同检测中进行了测试，覆盖426个特定靶点。这些ASs根据不同的活性和检测频率标准进行了组织和排序。所有ASs及相关信息可通过开放获取存档获得。

后续步骤

将从计算和化学角度对大量ASs进行进一步分析，以识别检测干扰化合物和用于探索靶点多配体性的候选物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3036/5861374/5a167af0ce3b/fsoa-04-279-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3036/5861374/5a167af0ce3b/fsoa-04-279-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3036/5861374/5a167af0ce3b/fsoa-04-279-g1.jpg

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