PlasmoDocking: A User‐Friendly Open‐Source Web Tool for Virtual Screening Targeting Plasmodium falciparum Enzymes

Virtual screening through molecular docking represents a fundamental computational methodology extensively employed in the identification of therapeutic compounds for malaria and other parasitic diseases. Although numerous software platforms are available, including AutodockGPU, the command‐line interface requirements present significant barriers to non‐specialized users, while multi‐target screening protocols introduce additional complexity in receptor preparation procedures. To address these limitations, we developed Plasmodocking, a comprehensive web‐based platform designed to automate molecular docking simulations against predefined Plasmodium falciparum targets ( https://plasmodocking‐unir.ecotechamazonia.com.br/ ). The platform enables users to submit up to 10 molecular structures (.sdf format) for automated AutodockGPU screening against 38 pre‐configured parasite targets, facilitating systematic comparison of binding energies with co‐crystallized ligands. Developed using Python and Next.js, Plasmodocking accelerates malaria drug discovery by enabling simultaneous multi‐target docking simulations within a single experimental framework. The open‐source codebase is available at: https://github.com/LABIOQUIM/PlasmoDocking‐Client .