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 doesn’t 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.