Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design

Drug discovery is a lengthy and resource-intensive process that requires innovative computational techniques to expedite the transition from laboratory research to life-saving medications. Here, we introduce Qsarna, a comprehensive online platform that combines machine learning for activity prediction with traditional molecular docking to streamline virtual screening workflows. Our platform employs a fragment-based generative model, enabling the exploration of novel chemical spaces with the desired pharmacophoric features. Users can share results with others, and docking poses can be examined directly within the platform. In our case study, we successfully identified three new hits for monoamine oxidase B with nanomolar potency, which were later confirmed by experimental assays. The user-friendly web interface requires minimal computational expertise, making advanced virtual screening accessible to scientists regardless of their main field of study. Qsarna represents a significant advancement in computational drug discovery by seamlessly integrating complementary in silico approaches and democratizing access to advanced virtual screening technologies.