Collection Of Analog Series-Based (Asb) Scaffolds

The entire collection of 23,791 unique ASB scaffolds generated from compounds from Probes and Drugs Portal (PDP) and ChEMBL (version 23) is reported. Each ASB scaffold is provided in canonical SMILES representation, the database origin (DB_origin) is specified, and the number of analogs (#analogs) the scaffold represents reported. In addition, for each ASB scaffold from ChEMBL, unique target annotations of corresponding analogs are provided using UniProt target identifiers. For ASB scaffolds from PDP, collected compound annotations are provided. For scaffolds shared between PDP and ChEMBL the number of analogs is provided in the form 'X|Y' where 'X' and 'Y' denote the number of analogs in PDP and ChEMBL, respectively. Scaffolds are rank-ordered according to the number of analogs they represent.

Related Organizations

University of Bonn
Germany

Keywords

Scaffolds, Analog series, ChEMBL, Analog series-based scaffolds, Probes and Drugs Portal, Computational analysis, Bioactive compounds

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