Title: 31 ChEMBL data sets for regression modeling

Type Dataset Balfer, Jenny, Bajorath, Jürgen (2015): 31 ChEMBL data sets for regression modeling. Zenodo. Dataset. https://zenodo.org/record/13986

Authors: Balfer, Jenny (University of Bonn, Germany) ; Bajorath, Jürgen (University of Bonn, Germany) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

From ChEMBL version 17, 31 compound data sets have been selected for regression modeling. Compounds had to be active against human targets in a direct inhibition/binding assay with highest ChEMBL confidence score and Ki values below 100 micromolar. Multiple Ki values for the same compound were averaged if they fell into the same order of magnitude, or else they were disregarded. Duplicates, known pan-assay interference, and other reactive molecules were removed. Only sets with at least 500 compounds were considered.

Note: The SD files contain a field "pKi"; note however that this field contains the Ki value in nM units, not the logarithmic value.

More information

• DOI: 10.5281/zenodo.13986

Subjects

• regression modeling, compound data set, ChEMBL, potency data, Ki values

Dates

• Publication date: 2015
• Issued: January 16, 2015

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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