Patents

METHOD FOR SELECTING POTENTIAL MEDICINAL COMPOUNDS  WIPO 

A method for the structural design, searching for and selection of potential medicinal ligand compounds is proposed, which comprises predicting the value of the free ligand-protein interaction energy from the score calculated with the help of a scoring function with taking into account the protein structure, the ligand structure and the ligand position in the protein binding site. In the elaboration of the scoring function information about the already known both active and inactive ligands is employed. The use of the information about the inactive ligands makes the proposed method of elaborating the scoring function fundamentally differ-ent from all the known methods and allows not only to essentially improve the quality of the screening function being elaborated, but also to constantly improve this quality as new ex-perimental data become available.

METHOD OF DETERMINATION OF PROTEIN LIGAND BINDING AND OF THE MOST PROBABLE LIGAND POSE IN PROTEIN BINDING SITE WIPO 

The present invention proposes a method of structural design, search and selection of potential medicinal compounds - ligands, comprising prognostication of the value of the protein ligand binding in terms of the score calculated with the help of the scoring function developed for scoring, and prognostication of the most probable ligand pose in the protein binding site in terms of the score calculated with the help of the scoring function developed for docking (the docking function). It is proposed to use two absolutely different scoring functions for docking and scoring. A special procedure is proposed for the development of the docking function. Use of two absolutely different functions in the process of docking and scoring principally distinguishes the proposed method of predicting the binding affinity of ligand-protein interaction from all the known methods and makes it possible to substantially improve the quality of said prediction.