Thousands of retrosynthetic routes are proposed by our algorithms for a given input molecule. In order to propose the best routes of all those propositions, we decided to compute a score for a given route in order to rank them in descending order. A filter on the number of reaction steps is also available to reduce the number of search results in post processing.
RetroScore or RScore:
The RScore is a metric provided by the Spaya algorithms to score a given route. The RScore is related to the probability of a disconnection to happen given the whole context at each step, the number of reaction step of the route, the similarity to the literature, the applicability domain estimation of the prediction and the convergence of the route.
A RScore of 1 means that the step is a exact literature match. Below 1 means this is a new route proposed by Spaya. A RScore higher than 0.5 is recommended. We let Spaya proposing routes with low scores because it doesn't mean necessary that the route is not good, just risky or very different from what has been done before in a similar context.
Steps:
This metric counts the number of reaction steps of the considered route.
