Взаимосвязь «Структура-свойство» в ряду ингибиторов активности специфического калиевого канала hERG

The structural descriptors typical for high,medium and low effective inhibitors of activity of a hERGgene are revealed and the degree of their influence on the target property is estimated. The forecasting model of the inhibiting activity among sulfur, nitrogen and oxygen containing heterocyclic compounds with the authentic forecast level of more than 77 % on two methods of recognition is constructed. The revealed structural laws can be used for virtual screening of potential medical products on existence of cardiotoxicity which is caused by an expressive inhibition activity concerning a hERGgene.