Medicinal chemistry ideas

Quickly generate and test new drug design hypotheses within 3decision

The 3decision user interface allows you to easily use structure-based methods to generate and test your ideas. A common workflow looks like this:

  • visualize all compounds that bind to your target and similar binding sites (homologs, off-targets etc.)

  • compare their binding mode with an automated structure overlay

  • create new compounds directly in a 2D-sketcher

  • test your ideas with a simple quick-docking

  • share your new hypothesis through different collaborative features

Ideation in medicinal chemistry

Discover the most common use-cases

  • Perform ligand design and docking

  • Superpose two binding sites in one click

  • Retrieve all compounds that are bound to your target

  • Gather a list of compounds that bind to similar binding pockets

  • Search for compounds that bind with similar interactions

  • Share your design ideas with the project team