Computer-aided method for the provision, identification and description of molecules capable of exhibiting a desired behavior, more particularly in the pharmaceutical sector, and molecules obtained by said method

A computer-aided method for the provision and identification of molecules exhibiting immunomodulatory activity comprising:

• a step of molecular modeling in which molecular descriptors of a molecule having immunomodulatory activity are selected computationally;
• a step of building a combinatorial library including molecules having said immunomodulatory activity;
• a step of selecting candidate molecules from the combinatorial library which are potentially immunomodulatory;
• a filtering step whereby the candidate molecules are filtered using at least one static filter representing a plurality of said molecular descriptors which each candidate molecule must satisfy in order to exhibit said immunomodulatory activity;
• and
• a further filtering step whereby the filtered candidate molecules are further filtered using at least one dynamic filter representing constraints of conformational variations which each candidate molecule must satisfy in order to exhibit said immunomodulatory activity;
• wherein the filtering steps allow for the identification of molecules exhibiting said immunomodulatory activity.