A new, easy-to-use application for generating large combinatorial libraries of chemical compounds with the possibility of their pharmacological properties analysis is introduced. At the moment, the program has the ability to calculate 34 pharmacological descriptors, the number of chemical reactions for generating products is constantly growing. A special attention is paid to the generation of all possible stereoisomers and the formation of various reaction products depending on the deficiency / excess of each reagent.
Исакова А.М., Коваленко А.А. (науч. рук. Шитяков С.В.) An application for the analysis of pharmacological activity of chemical compounds using cheminformatics methods // Сборник тезисов докладов конгресса молодых ученых. Электронное издание. – СПб: Университет ИТМО, [2023]. URL: https://kmu.itmo.ru/digests/article/10582