Discovery of new antiviral compounds by combining in silico and in vitro methods

We have done a chemoinformatics analysis of more than 400,000 chemical compounds tested against human influenza A and B viruses, in which we showed the distribution of various chemical and physicochemical properties in relation to the antiviral activity of the compounds. We also identified compounds that demonstrated activity against the virus, but whose derivatives remain unstudied and therefore may serve as subjects for future research. We have also submitted another manuscript describing a new approach to computer-based screening that enables testing compounds against several influenza virus neuraminidases. In addition, we have begun experimental testing of a group of chemical compounds against the PA endonuclease of the influenza virus, selected through computer screening. One of the two tested compounds showed promising antiviral activity, with an SI greater than 30.