SMACC — SMALL MOLECULE ANTIVIRAL COMPOUND COLLECTION
Diseases caused by new viruses cost thousands if not millions of human lives and trillions of dollars.
We have identified, collected, curated, and integrated all chemogenomics data from ChEMBL for 13 emerging viruses that hold the greatest potential threat to global human health. By identifying and solving several challenges related to data annotation accuracy, we developed a highly curated and thoroughly annotated database of compounds tested in both phenotypic and target-based assays for these viruses that we dubbed SMACC (Small Molecule Antiviral Compound Collection). The pilot version of the SMACC database contains over 32,500 entries for 13 viruses. By analyzing data in SMACC, we have identified ∼50 compounds with polyviral inhibition profile, mostly covering flavi- and coronaviruses.
The SMACC database may serve as a reference for virologists and medicinal chemists working on the development of novel broad-spectrum antiviral agents in preparation for future viral outbreaks.
For more information, please see our recent publication: SMACC (Small Molecule Antiviral Compound Collection): a comprehensive curated chemogenomics database for emerging viruses. Holli-Joi Martin, Cleber C. Melo-Filho, Daniel Korn, Richard Eastman, Alexey Zakharov, Eugene Muratov, Alexander Tropsha. 2023. Antiviral Research. 217: 105620. https://doi.org/10.1016/j.antiviral.2023.105620
Heli-SMACC — HELICASE-TARGETING SMALL MOLECULE COMPOUND COLLECTION
Helicases have emerged as promising targets for development of antiviral drugs, however the family remains largely undrugged.
To support the focused development of helicase inhibitors we identified, collected, and integrated all chemogenomics data for all available helicases from the ChEMBL database. After thoroughly curating and enriching the data with relevant annotations we have created a derivative database of helicase inhibitors which we dubbed Heli-SMACC (Helicase-targeting SMAll Molecule Compound Collection). The current version of Heli-SMACC contains 20,432 bioactivity entries for viral, human, and bacterial helicases. By analyzing data in Heli-SMACC, we have identified 177 compounds with promising viral helicase activity and 151 with promising compounds with activity at multiple helicases.
The SMACC database may serve as a reference for virologists and medicinal chemists working on the development of novel helicase inhibitors.
For more information, please see our recent publication: Helicase-targeting SMAll Molecule Compound Collection (Heli-SMACC): A comprehensive, highly curated database to support the discovery of helicase inhibitors. Holli-Joi Martin, Mohammad A. Hossain, Timothy M. Willson, Eugene Muratov, Alexander Tropsha.
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