Foldyne Research International succesfully designs highly selective kinase type III inhibitors
Strong demand in oncology products from research groups in early phase drug discovery directed the research programme of FRI into the exploration of allosteric pockets of kinase (sub)families. Kinases belong to the best anti-cancer targets but are hardly drugable due to selectivity issues resulting in adverse effects for currently available drugs. The indirect interactions involved in type III inhibition are quantified with our Single-atom Analyser and uses binding modes of distant and non-conserved residues in adjacent ligand-binding pockets.
Foldyne Research International introduces polarizable force field in molecular dynamics simulation engine
Polarization of partial charges contributes 10-20% to the total interaction energy within a molecular complex, or even more when candidate compounds and/or active sites are modeled with net charges. The innovative technology, which uses inducible multipoles and quadrupole tensors, yields a strongly enhanced accuracy in predicting the free energy of binding of the compound. The reliability of proposed chemical modifications in compounds increases and reduces the need for experimental validation in particular.
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