Systematic identification of target set-dependent activity cliffs.

ABSTRACT:

Aim

Generating a knowledge base of new activity cliffs (ACs) defined on the basis of compound set-dependent potency distributions, also taking confirmed inactive compounds into account.

Methodology

Different AC definitions, representations and search criteria were rationalized and applied.

Data

For nearly 100 different target proteins, for which medicinal chemistry and biological screening data were available, target set-dependent ACs were identified. More than 20,000 target set-dependent ACs and associated information are made freely available.

Limitations & next steps

As more compound data become available for new targets, the search for target set-dependent ACs, including confirmed inactive compounds will continue. Second-generation ACs will be subjected to

SUBMITTER: Hu H 

PROVIDER: S-EPMC6391634 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature