Otava is introducing its Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) Focused Library as part of a project aimed at designing of a large set of protein kinase focused libraries.
Taking its origin from Otava's in-house collection of 500,000 compounds, the VEGFR2 is composed of 2235 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 accurately model a physical process of molecular binding.
To prepare the library, scientists implemented a number of improvements in calculation algorithm, including specific charge assignment method and force-field and scoring functions.
The VEGFR2 also 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 VEGFR2 inhibitors.
