Bioactive Compounds With No Structural Analogs (High-Confidence Activity Data)

Bioactive Compounds With No Structural Analogs (High-Confidence Activity Data)

A set of 52,815 unique bioactive compounds (human targets, high-confidence activity data) with no structural analogs with high-confidence activity data was extracted from ChEMBL. For each compound the ChEMBL compound ID (CHEMBLID_Compound) and high-confidence target annotation(s) (CHEMBLID_Targets)...

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Bibliographische Detailangaben
Hauptverfasser: Dimova, Dilyana, Stumpfe, Dagmar, Bajorath, Jürgen
Format: Dataset
Sprache:eng
Schlagworte:
Bioactive compounds
Chemical exploration
Compound promiscuity
SAR
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Beschreibung
Zusammenfassung:A set of 52,815 unique bioactive compounds (human targets, high-confidence activity data) with no structural analogs with high-confidence activity data was extracted from ChEMBL. For each compound the ChEMBL compound ID (CHEMBLID_Compound) and high-confidence target annotation(s) (CHEMBLID_Targets) are provided. The data set was generated as a part of an analysis to be published in 'Medicinal Chemistry Communications'.
DOI:10.5281/zenodo.33497