The RePo-SUDOE project has opened public access to RePo-SUDOE Docking Assistant, a web platform based on artificial intelligence that enables users to design, run and visualise molecular docking experiments using natural language. The tool is freely available through RePo-SUDOE Docking Assistant and provides access to molecular modelling techniques without requiring specialised bioinformatics expertise.
Molecular docking is a methodology used in drug discovery to predict how compounds interact with their biological targets. These virtual assays make it possible to evaluate the potential affinity between a molecule and a protein of interest, contributing to the identification of new therapeutic applications for existing medicines.
Simulations through AI-driven conversation
The platform developed within the RePo-SUDOE project simplifies this process through an artificial intelligence-powered conversational assistant. Users can describe in Spanish, English or Portuguese the experiment they wish to perform using simple instructions, such as analysing the interaction between a drug and a specific protein or searching for medicines associated with a particular disease.
Based on this information, the system identifies the compounds and biological targets available in its curated catalogue, automatically runs the corresponding simulation and presents the results in an interactive three-dimensional viewer. In addition, it generates an AI-assisted interpretation that helps users understand the strength of the predicted molecular interaction and the potential relevance of the results obtained.
Free access upon request
RePo-SUDOE Docking Assistant has been designed to support both research and education in the biomedical and pharmaceutical fields. The tool facilitates virtual experiments for researchers, lecturers and students while also serving as an educational resource for undergraduate and postgraduate programmes related to drug discovery and development.
To ensure responsible use of computational resources, access to the platform is managed through a free invitation system. Interested users can request access through the form available at Access request form. Once the request has been reviewed and approved, users receive a personal link by email to create their credentials and start using the service.
The platform operates continuously and is updated regularly. The current version is v2.5, released in April 2026, consolidating a new digital tool developed by RePo-SUDOE to facilitate drug repurposing research and promote access to advanced technologies that support therapeutic discovery.