METHOD FOR THE SIMULATION OF MOLECULAR BINDING WITH A FLEXIBLE RECEPTOR USING A NOVEL SCORING FUNCTION

摘要

The invention relates to the field of bioinformatics and, more specifically, to the use of said branch of science for the development of novel molecules that are suitable for therapeutic use in human health. The invention relates to a novel system and method of simulating molecular binding between a protein and any other chemical molecule. The invention is advantageous in that it enables a broad exploration of the flexibility of the receptor in the zone of the ligand-binding site, as well as of the flexibility of the actual ligand. The method can be performed quickly and efficiently such that it is suitable for use in the virtual screening of large databases of 3D molecular structures, in order to find candidates for binding to a particular protein. The inventive method uses a scoring function that is based on statistical interaction potentials.