Designing Novel Compound Candidates Against SARS-CoV-2 Using Generative Deep Neural Networks and Cheminformatics.

ABSTRACT: The COVID-19 outbreak has had a tremendous socioeconomic impact around the world, and although there are currently some drugs that have been granted authorization by the U.S. FDA for the treatment of COVID-19, there are still some restrictions on their use. As a result, it is still necessary to urgently carry out related drug development research. Deep generative models and cheminformatics were used in this study to design and screen novel candidates for potential anti-SARS-CoV-2 small molecule compounds. In this study, the small molecule structure of Molnupiravir which has been authorized by the U.S. FDA for emergency use was used to be a model in a similarity search based on the BIOVIA Available Chemicals Directory (BIOVIA ACD) database using the BIOVIA Discovery Studio (DS) software (ve

SUBMITTER: Li SY 

PROVIDER: S-EPMC12732431 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature