Release notes for October 2024

Reaxys Predictive Retrosynthesis powered by Pending.AI

This release focuses on improving retrosynthesis predictions, providing diverse routes faster thanks to an updated model and service as well as an extension of the building block libraries.  

Updated Model and Service

The updated Pending.AI model utilizes more recent Reaxys reaction data and provides faster processing times. The model is now trained on Reaxys reaction data from patents and documents up to December 2023 and it will be able to resolve on average 12% more target molecules providing up to 40% more routes per target molecule, depending on the selected building block libraries.

The updated service guarantees faster processing time (up to 4 times) while also fixing the issue about invalid reactions steps (“loops”).

Updated and extended Building Block libraries

The building block libraries from e-Molecules, SigmaAldrich and  LabNetworks have been now replaced with content from Reaxys Commercial Substances moving from 10 million to over 110 million commercial building blocks.

A new library, containing substances isolated from natural sources and indexed in Reaxys, has also been added. 

Building block libraries can be selected in the project parameters and are organized as follow:

• Commercial Substances:

  • Commercial substances that can be shipped in less or equal than 10 days: ~15 million substances
  • Commercial substances that can be shipped in more than 10 days: ~ 95 million substances
  • Commercial substances that cost less than $10 per gram: ~26 thousand substances

• Substances isolated from natural sources (“Natural Products”): ~315 thousand substances
• Substances used as starting materials in 3 reactions available in Reaxys: ~ 400 thousand substances
• Substances used as starting materials in 4 reactions available in Reaxys: ~ 210 thousand substances
• Substances used as starting materials in at least 5 reactions available in Reaxys: ~  615 thousand substances
• ~ 2 thousand Standard Lab Chemicals as default

It is always possible to customize the pre-selection of building block libraries in the user profile – Preferences - Predicted Default Settings and custom building block libraries can be integrated upon request.

New building block libraries and the default selections