Published July 29, 2015 | Version v1
Dataset Open

ChEMBL20 data sets for multi-property landscape analysis

Authors/Creators

  • 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Dahlmannstr. 2, D-53113 Bonn, Germany.
  • 2. Institute of Computer Science II, Computer Graphics, Friedrich-Ebert-Allee 144, Rheinische Friedrich-Wilhelms-Universität, D-53113 Bonn, Germany.

Description

Six data sets from ChEMBL (version 20) are provided with their ChEMBLID, SMILES (in SMILES.zip) and descriptor values (Properties.zip). Additionally, the coordinates of compounds and property axes displayed in the linked article are given (Coordinates.zip).

Files

Coordinates.zip

Files (182.5 kB)

Name Size
md5:9535bb2d01ff17378f31a9355b864d0a
68.4 kB Preview Download
md5:cf930e0130ebe975d485ef6a0cc95ed2
85.2 kB Preview Download
md5:44106230d1194821cfab9ffe79404644
28.9 kB Preview Download

Additional details

Related works

Is supplement to
10.1007/s10822-015-9862-3 (DOI)