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MolModa

MolModa is a secure, user-friendly platform that brings early-stage drug discovery into the web browser. It uses computational techniques to predict how small molecules might bind to target proteins, helping researchers prioritize compounds for experimental testing.

The application guides you through the full workflow: loading proteins and compounds from databases or files, detecting binding pockets, defining docking regions, preparing structures (protonation, coordinate generation, editing), running docking calculations, and analyzing the results with tools such as 2D interaction diagrams and ROC/enrichment-factor curves.

Key features

MolModa organizes molecular docking into manageable steps and supports a range of file formats and external databases (Protein Data Bank, AlphaFold Protein Structure Database, PubChem).

  • Accessibility: No installations or downloads required—get started directly in your web browser.
  • Security: Full data privacy with all computations performed locally, ensuring intellectual property protection.
  • User-friendly: An intuitive graphical user interface simplifies the molecular docking workflow for experts and non-experts alike.
  • Open source: Source code available on GitHub under the GNU General Public License v2.0.
  • Shareable sessions: Generate a temporary link or QR code to share a project with collaborators.
  • Analysis tools: 2D protein-ligand interaction diagrams, ROC and enrichment-factor curves, and a sortable/filterable data panel for poses, pockets, and compound properties.