Hierarchical Assessment of the Structural Similarity of Pharmacologically Active Compounds

Anew method for assessing the structural similarity of pharmacologically active substances based on a hierarchical description of the chemical structure by QL-language descriptors with varying degrees of complexity was developed. The proposed QL-similarity coefficient was shown to enable recognition of structurally similar compounds. An in silico search for Maillard reaction inhibitors among new adamantane derivatives was carried out by the method of similarity to standards using the IT Microcosm software complex. Two compounds with greater activity than the reference compound (aminoguanidine) and seven compounds with comparable activity were found in in vitro experiments.