Archive · dataset · 2015
31 ChEMBL data sets for regression modeling
Listed in Zenodo
From ChEMBL version 17, 31 compound data sets have been selected for regression modeling.
Description
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.
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Note
The SD files contain a field "pKi"; note however that this field contains the Ki value in nM units, not the logarithmic value.
Links
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Where it is published
- Zenodo record zenodo.org/records/13986 ↗
landing page · from Zenodo
- DOI doi.org/10.5281/zenodo.13986 ↗
DOI / persistent id · from Zenodo
Catalogue records · 1
- Zenodo API zenodo.org/api/records/13986 ↗
metadata API · from Zenodo
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Zenodo | 13986 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Zenodo | connector:zenodo@1.0.0 | /metadata/access_right |
| byte_size | source · Zenodo | connector:zenodo@1.0.0 | |
| created_date | source · Zenodo | connector:zenodo@1.0.0 | |
| description | source · Zenodo | connector:zenodo@1.0.0 | /metadata/description |
| license_text | source · Zenodo | connector:zenodo@1.0.0 | |
| publication_date | source · Zenodo | connector:zenodo@1.0.0 | |
| title | source · Zenodo | connector:zenodo@1.0.0 | /metadata/title |
| updated_date | source · Zenodo | connector:zenodo@1.0.0 |