Score thousands of molecules in less than one hour with Spaya API

  • Input up to hundreds of thousands of molecules through a command line.
  • Get a Retro Score (RScore), Iktos proprietary score, which takes into account the number of reaction steps, the convergence of the routes and the probability of the AI models. It is a score of synthetic accessibility built for a given retrosynthesis tree, it is between 0 to 1. It is computed taking into account the number of steps, similarity to the literature, probability of the disconnections, applicability domain estimation… The higher the better!
  • In addition to the RScore, the number of steps of the shortest route is provided.
  • RSpred is synthetic accessibility score built on a prediction of RScore and takes milliseconds per molecule to compute on a single CPU. Contrary to RScore, RSpred does not run a retrosynthesis, it is a fast estimation of synthetic feasibility. It has been built by training a neural network on several hundred of thousands of molecules for which a RScore has been previously calculated.
  • Easily incorporate our technology into your workflow (Knime, Pipeline Pilot, Jupyter notebook and more).
  • Available on AWS with an autoscaling number of CPUs or on your VPC.


10 Seconds per Molecule

200K Molecules per Hour with Default Mode Settings


Thousands of Molecules Scored per Second

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