Recent articles

006. Intuitive Reaction Simulation and Process Optimisation using Compunetics

By Connor Taylor on September 13, 2020

A multistep synthesis of a pharmaceutical building block is to be ran. Using the Compunetics Simulator and Investigator toolboxes, machine learning can be combined with reaction simulation to effortlessly optimise this reaction in silico for the highest yield of the desired product.

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002. Estimating Reaction Completion

By Connor Taylor on July 05, 2020

A two-step telescoped synthesis of a pharmaceutical building block is to be ran. Reaction simulation in Compunetics describes when all of the initial starting material will be consumed, without the need for analytical techniques.

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001. Quantifying Catalytic Activity

By Connor Taylor on June 16, 2020

Two catalysts were identified during process development for a Suzuki-Miyaura reaction. Kinetic fitting in Compunetics was utilised to quantify their reaction rates, hence determining the optimum catalyst for this transformation.

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