Small molecule antiviral compound collection (SMACC): A comprehensive, highly curated database to support the discovery of broad-spectrum antiviral drug molecules

Martin, Holli-Joi; Melo-Filho, Cleber C.; Korn, Daniel; Eastman, Richard T.; Rai, Ganesha; Simeonov, Anton; Zakharov, Alexey; Muratov, Eugene; Tropsha, Alexander

doi:10.1016/j.antiviral.2023.105620

Cited by 1 publication

(1 citation statement)

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“…By collecting, curating, and integrating all publicly accessible data for compounds targeting helicases, we have used the data available in ChEMBL, an online collection of bioactive molecules with drug-like properties (Gaulton et al, 2017), to build a curated, annotated, and publicly available database of compounds tested against any helicase, called the Helicase-targeting SMAll molecule Antiviral Compound Collection (Heli-SMACC) and made it publicly available online at https://smacc.mml.unc.edu. This work is an extension to our SMACC database (Small Molecule Antiviral Compound Collection) which contains over 32,500 entries for 13 viruses of high pandemic potential, tested in both phenotypic and targetbased assays (Martin et al, 2023). By publishing SMACC, we aimed to increase the clarity and accessibility of antiviral assays and the relevant, associated information to a broader scientific community.…”

Section: Discussionmentioning

confidence: 99%

Heli-SMACC: Helicase-targeting SMAll Molecule Compound Collection

Martin,

Hossain,

Wellnitz

et al. 2024

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Helicases have emerged as promising targets for the development of antiviral drugs; however, the family remains largely undrugged. To support the focused development of viral 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-targetingSMAll MoleculeCompoundCollection). The current version of Heli-SMACC contains 20,432 bioactivity entries for viral, human, and bacterial helicases. We have selected 30 compounds with promising viral helicase activity and tested them in a SARS-CoV-2 NSP13 ATPase assay. Twelve compounds demonstrated ATPase inhibition and a consistent dose-response curve. The Heli-SMACC database may serve as a reference for virologists and medicinal chemists working on the development of novel helicase inhibitors. Heli-SMACC is publicly available athttps://smacc.mml.unc.edu.HighlightsWe created a curated Helicase-Targeting SMAll Molecule Compound Collection (Heli-SMACC).Heli-SMACC covers 29 human, viral, and bacterial helicases.Twelve of thirty selected compounds demonstrated inhibitory activity in a SARS-CoV-2 NSP13 ATPase Assay.Heli-SMACC is freely available online athttps://smacc.mml.unc.edu.TOC Graphic

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Section: Discussionmentioning

confidence: 99%