Virtual Library Generation Workflow

The user interface of ilib:diverse is designed to support several repeating library creation and refinement cycles. The effect of each parameter change can instantly be reviewed by generating a sample preview library of 50 compounds in just a few seconds.

Designed for several efficient library design cycles

Once the library definition looks good for the computational chemist, it will be filtered through a pre-defined ADME profile (e.g. Lipinski's rule of five or blood-brain-barrier permeability) in a fully automated way. Afterwards the library can be re-validated and enriched using common scoring techniques (docking, 3D pharmacophore filtering or QSAR methods). The enriched library will be evaluated by a synthetic chemist who can choose among several different types of compounds, which are likely to satisfy the scoring function.

Fig. 1: ilib:diverse's workflow — designed for several efficient feedback cycles.

Feedback from synthetic chemistry and screening improves the library

Feedback from each development stage — virtual scoring, HTS or synthetic chemistry — can be given back to the computational chemist, who will intuitively learn to design new libraries using ilib:diverse's flexible parametrization.