InfoChem builds on retrosynthestic analysis system by Optibrium

Collaboration enables drug discovery researchers to generate alternative synthesis pathways for target molecules

Optibrium has announced a collaboration with InfoChem surrounding the software package StarDrop that designs, optimises and analyses small molecules. Optibrium is a UK company that developed the software, and Infochem is the German cheminformatics company contributing to improving it.

The collaboration provides StarDrop users with easy access to ICSYNTH light, an entry-level version of InfoChem’s computer-aided synthesis design (CASD) software to generate synthesis pathways for a target molecule. By stimulating new and unbiased ideas, researchers can explore alternative or novel synthetic routes with the potential to save time and reduce costs.

StarDrop connects with a wide variety of internal and external informatics systems, providing users with full support for compound design and optimisation through a single interface.

ICSYNTH light uses a transform-based approach to generate synthesis pathways for target molecules, even if these are novel and/or unpublished. The cheminformatics algorithm suggests precursors using chemical rules automatically generated from reaction databases, with machine learning approaches.

The results can then be explored as a synthetic tree with each step supported by literature citations describing a similar precedented transformation.

StarDrop can access ICSYNTH light to evaluate possible synthetic pathways for new molecules designed in StarDrop’s interactive designer or Nova module. This provides a tool for chemists to easily understand the synthetic tractability of proposed new molecules.

Commenting on the collaboration, Dr Matthew Segall, Optibrium’s CEO, said: “This partnership with InfoChem continues our collaborative approach to working with leading providers of technology and services for drug discovery and other chemistry fields.”

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