Structured data sets of compounds with multi-target and corresponding single-target activity from biological assays.

ABSTRACT:

Aim

Providing compound data sets for promiscuity analysis with single-target (ST) and multi-target (MT) activity, taking confirmed inactivity against targets into account.

Methodology

Compounds and target annotations are extracted from screening assays. For a given combination of targets, MT and ST compounds are identified, ensuring test data completeness.

Exemplary results & data

A total of 1242 MT compounds active against five or more targets and 6629 corresponding ST compounds are characterized, organized and made freely available.

Limitations & next steps

Screening campaigns typically cover a smaller target space than compounds from the medicinal chemistry literature and their activity annotations might be of lesser quality. Reported compound groups will be

SUBMITTER: Feldmann C 

PROVIDER: S-EPMC8147869 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature