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    In a previous Blog post we highlighted the day-to-day informatics problems facing IT/IS staff and researchers in biopharma companies as they struggle to discover and develop better drugs faster and ...

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    • Optimization of Reaction Planning Using Prior Knowledge

    • Very good news for medicinal chemists
    • Authors: Bjoern Loeprecht, Ph.D. Ismail Ijjaali , Company: PerkinElmer Informatics
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  • As Electronic Lab Notebooks (ELNs)) have become medicinal chemists’ portal to the laboratory, having direct access to reaction databases from an ELN will allow medicinal chemists to save time when optimizing chemical reaction routes.

    This poster illustrates an example on how medicinal chemists can benefit from integrating searches for reaction and substance data with synthesis planning and chemical sourcing information. E-Notebook users looking for external, relevant chemistry data can pose queries in E-Notebook and immediately inspect results from literature data in Reaxys. A chemical structure or reaction search can be performed and additional search parameters can be used, namely reaction type, starting material, reaction yield, and other related experimental properties. Once chemical compounds and their reaction pathways are identified, scientists can send retrieved data back to their E-Notebook. This integration helps scientists to:

    • Easily access reaction and substance data,
    • Evaluate/optimize alternative synthetic routes,
    • Export and share experimentally validated data.

    Figure 1: .....


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      • Optimization of Reaction Planning Using Prior Knowledge