Otava is presenting its Aurora B kinase-focused library, part of a project aimed at designing a large set of protein kinase-focused libraries.
Taking its origin from of Otava's in-house collection of 500,000 compounds, the Aurora B kinase-focused library is composed of 2069 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 of a calculation algorithm which include a specific-charge assignment method as well as force-field and scoring functions.
The Aurora B kinase focused library features: drug-likeness filtering; molecular docking; re-scoring; and key intermolecular hydrogen-bond detection.
Experts visually inspected approximately 10,000 top-ranked docked complexes and selected only those compounds that both computer software and scientists suggested to be the most promising as Aurora B kinase inhibitors.
