A large number of narcotic substances are currently being synthesized. In 2018, at least one drug with a new chemical formula was created and distributed around the world every week. In a number of countries, it became necessary to change legislation to optimize the regulation of drug trafficking to speed up and simplify the procedure for adding chemical compounds to the list of drugs. The new global legal and regulatory terminology has made it possible to approach the definition of «psychoactive substance» from a legal and medical point of view. The legislative definitions of medical organizations have been clarified that have determined the main features of new psychoactive substances: the possibility of influencing the human nervous system and the ability to form addictive behavior. The problem in the production of forensic medical examination is the answer to the question about the state of drug intoxication (poisoning) of a person from the action of a new psychoactive substance in the absence of information about the clinical picture of intoxication (poisoning). The proposed method of molecular docking allows confirming the possibility of a chemical substance acting on the human nervous system to determine the similarity with the effects of drugs and to consider the properties of a chemical compound as the properties of a “new psychoactive substance”. Molecular docking — modeling the interaction of a bio-target — a human receptor protein sensitive to a drug with a ligand — a drug. The method allows to determine the fundamental possibility of a chemical reaction between molecules, as well as to estimate the reaction energy for the isolation of the most chemically active ligands.