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.