gtag('config', 'AW-10935689431');

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.

RScore:

10 Seconds per Molecule

200K Molecules per Hour with Default Mode Settings

RSpred:

Thousands of Molecules Scored per Second

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