Yakovenko O. Development of technology of organic molecules to biomolecular targets affinity estimation in field of high-throughput receptor-based in silico screening

The object is a development of small organic compound to biomolecular target in silico affinity prediction technology including new theoretical models and computations algorithms; the goal is a development of in silico affinity prediction technology with improved accuracy and computationally efficient algorithms; the methods are flexible molecular docking, simplex, steepest descent, Newton, quasynewtons l-BFGS, methods of quantum chemistry, force fields, a-shapes, Delaunay triangulations, GBSA, distribution functions of ligand in binding site of biomolecular target; the novelty lies in improved and parameterized Kirchhoff method of point charges calculations, developed new force field, improved GBSA desolvation energy prediction method, new model of affinity predictions, computationally effective algorithms of affinity prediction and laboratory software system for high-throughput receptor-based virtual screening, a few new inhibitors ok proteinkinase CK2 were identified with applying of developed system; the field is biotechnology.