Database of <i>de novo</i> designed small molecules targeting the Mpox virus

The Mpox virus presents an emerging global health threat with limited targeted treatment options. The viral methyltransferase VP39 is a promising therapeutic target essential for viral mRNA modification and immune evasion. To facilitate antiviral drug discovery, we present a comprehensive dataset of 202,716 unique small molecules designed to target the Mpox VP39 protein. These compounds were generated using a deep reinforcement learning approach optimized for binding affinity, drug-likeness, and synthetic accessibility. The dataset provides extensive annotations for each molecule, including docking scores, physicochemical descriptors, structural alerts and druglikeness compliance filters, as well as predicted absorption, distribution, metabolism, excretion, and toxicity properties. The dataset also includes information on commercial availability and retrosynthetic pathway feasibility. This annotated chemical library provides a starting point to accelerate virtual screening workflows, guide lead optimization, and support downstream experimental validation in the development of novel Mpox therapeutics.