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Title: 31 ChEMBL data sets for regression modeling      
dateReleased:
01-16-2015
privacy:
information not avaiable
aggregation:
instance of dataset
dateCreated:
01-16-2015
refinement:
raw
ID:
doi:10.5281/ZENODO.13986
creators:
Balfer, Jenny
Bajorath, Jürgen
availability:
available
types:
other
description:
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.
accessURL: https://doi.org/10.5281/ZENODO.13986
storedIn:
ZENODO
qualifier:
not compressed
format:
HTML
accessType:
landing page
authentication:
none
authorization:
none
abbreviation:
ZENODO
homePage: https://zenodo.org/
ID:
SCR:004129
name:
ZENODO

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