Currently Available 3D Activity Cliffs And 2D-Analogs Of 3D-Cliff Compounds

Zenodo2015-05-07 更新2026-04-07 收录

三维活性悬崖

二维结构类似物

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https://zenodo.org/record/17418 数据链接链接失效反馈

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资源简介：

Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the Ki, IC50, and Ki/IC50 sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.

提供机构：

Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany. Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

创建时间：

2015-05-07

Currently Available 3D Activity Cliffs And 2D-Analogs Of 3D-Cliff Compounds

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