Otava has unveiled its Extracellular Signal-Regulated Kinase 2 (ERK2) 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 ERK2-focused library is composed of 2053 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 ERK2-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 ERK2 inhibitors.
