A reliable computational workflow for the selection of optimal screening libraries.

ABSTRACT:

Background

The experimental screening of compound collections is a common starting point in many drug discovery projects. Successes of such screening campaigns critically depend on the quality of the screened library. Many libraries are currently available from different vendors yet the selection of the optimal screening library for a specific project is challenging. We have devised a novel workflow for the rational selection of project-specific screening libraries.

Results

The workflow accepts as input a set of virtual candidate libraries and applies the following steps to each library: (1) data curation; (2) assessment of ADME/T profile; (3) assessment of the number of promiscuous binders/frequent HTS hitters; (4) assessment of internal diversity; (5) assessment of similar

SUBMITTER: Gilad Y 

PROVIDER: S-EPMC4676138 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature