通过新的活动悬崖类别来增加公共活动悬崖知识库。
Increasing the public activity cliff knowledge base with new categories of activity cliffs.
作者信息
Hu Huabin, 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, Bonn D-53113, Germany.
出版信息
Future Sci OA. 2020 Apr 15;6(5):FSO472. doi: 10.2144/fsoa-2020-0020.
AIM
Extending the public knowledge base of activity cliffs (ACs) with new categories of ACs having special structural characteristics.
METHODOLOGY
Dual-site ACs, isomer ACs and ACs with privileged substructures are described and their systematic identification is detailed.
EXEMPLARY RESULTS & DATA: More than 7400 new ACs belonging to different categories with activity against more than 200 targets were identified and are made publicly available.
LIMITATIONS & NEXT STEPS: For dual-site ACs, limited numbers of isomers are available as structural analogs for rationalizing contributions to AC formation. The search for such analogs will continue. In addition, the target distribution of ACs containing privileged substructures will be further analyzed.
目的
通过具有特殊结构特征的新类别活性悬崖（ACs）扩展公共知识库。
方法
描述了双位点ACs、异构体ACs和具有特殊亚结构的ACs，并详细说明了它们的系统识别方法。
典型结果与数据
识别出7400多个属于不同类别的对200多个靶点有活性的新ACs，并已公开提供。
局限性与下一步计划
对于双位点ACs，作为用于合理化对AC形成贡献的结构类似物的异构体数量有限。将继续寻找此类类似物。此外，将进一步分析含有特殊亚结构的ACs的靶点分布。
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