Data Sets Of Matching Molecular Series

Name: Data Sets Of Matching Molecular Series
Creator: 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.
Published: 2014-02-13T00:00:00+08:00

Zenodo2014-02-13 更新2026-04-07 收录

匹配分子系列

药物靶标活性

数据链接：

https://zenodo.org/record/8342 数据链接链接失效反馈

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资源简介：

A total of 30,452 and 45,607 target-based MMS are provided for the Ki- and IC50-based data sets from ChEMBL release 17. For each MMS in a target set, the corresponding compounds are given and ordered by increasing potency. The structures of MMS, value fragments and individual compounds are provided in canonical SMILES representation.

提供机构：

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：

2014-02-13