Published February 13, 2014
| Version v1
Dataset
Open
Data Sets of Matching Molecular Series
- 1. 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.
Description
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.
Files
MMS_Sets.zip
Files
(7.0 MB)
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md5:759e78d896bfcd28b2d987fe827ce5ef
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