Archive


Category: chemistry modeling

  • How to Use Reaxys Reaction Data to Create Chemistry Models

    These days, a chemist’s digital tools are as valued as the physical ones, and those digital tools are enabling chemists to do some amazing things in the lab. One example is predictive reaction chemistry, a thriving area with a rapidly-developing variety of algorithms and approaches.    The Entellect Reaction Workbench is a modeling environment designed to […]

  • Bringing Scalability Into Chemistry Modeling

    Synthetic chemistry has been with us for centuries, but it is now entering a new frontier. Big data, AI and machine learning are unlocking a predictive power that is transforming the conceptualization and optimization of synthetic routes. A new white paper from the Entellect team titled “The foresight to bring scalability into chemistry modeling” looks […]