Otava has unveiled its Phosphatidylinositol three-kinase (PI3K) Focused Library, part of a project aimed at designing of a large set of protein kinase-focused libraries.
Taking its origin from of Otava's in-house collection of 500,000 compounds, the PI3K-focused library is composed of 2040 compounds which were selected by computational estimation of their interaction with one specific member in a protein kinase family (sharp-focusing approach).
The library design method has been created to model a physical process of molecular binding as accurately as possible.
To prepare the focused library, scientists implemented a number of improvements for the calculation algorithm which include specific-charge assignment method as well as force-field and scoring functions.
The PI3K-focused library also features: drug-likeness filtering; molecular docking; re-scoring; and key intermolecular hydrogen bond detection.
Experts visually inspected about 10,000 top-ranked docked complexes and selected only those compounds that both computer software and scientists suggested to be the most promising as PI3K inhibitors.
