As part of the latest SmartChemistry^® software release, the most prominent feature is a new high-performance chemical reaction search engine – this is particularly relevant for users practising synthetic chemistry. The idea behind the module is to allow the users to find examples, reaction conditions and protocols for any given reaction, with an optional feature to execute exact reaction searches (see Figure 1).

Figure 1 – Example of a Reaction Search using the new SmartChemistry^® Reaction Search Engine

The search engine allows users to draw chemical reactions and retrieve matching data from tens of millions of chemical structures and reactions within seconds from deepmatter^®’s proprietary chemical reaction database, "SPRESI". There is also the possibility of searching the Pistachio chemical database (if the customer owns a license) or the user's reaction data (i.e. from an Electronic Laboratory Notebook or a database).

The embedded scheme editor enables users to highlight specific atoms or bonds (i.e. atom mapping and bond selection) around which their chosen chemical reaction search should focus – this enhances the search speed significantly and retrieves more relevant suggestions.

The chemical reaction search engine can be utilized and trialled for free by current SmartChemistry^® users during the initial “Beta” period – this is expected to last a few months.

The SmartChemistry^® software itself enables scientists to learn from their research and development (R&D) data through Artificial Intelligence (AI) predictions on the properties of molecules, materials and formulations, and AI-suggested experiments that meet desired specifications. The proprietary AI algorithms embedded in ChemAssistant^® can learn relationships of any complexity from the integrated data.

Machine learning combined with chemical informatics will continue to grow as more organizations see its impressive value and the potential it can bring to the laboratory. For more information about SmartChemistry^®, our machine learning experimental insights platform, please contact our team of experts.