Otava has launched its Proto-Oncogene Tyrosine-Protein Kinase ABL1 Focused Library as a 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 ABL1-focused library is composed of 2048 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 was created to model the physical process of molecular binding as accurately as possible.
To prepare the focused library, scientists implemented a number of improvements to the calculation algorithm, including a specific-charge assignment method and force-field and scoring functions.
Using such improvements, the ABL1 focused library has been designed with: 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 ABL1 inhibitors.
