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Quantum Mechanics for Organic Synthesis

Modeling the step before running it, on live projects.

What the platform does

Our quantum mechanics platform supports FTE collaborations with five services:

Predict reactivity and reaction site

Improve the quality of synthetic routes

Analyze results retrospectively

Solve challenging synthetic problems

Aid structure determination

Why synthesis is the rate-limiting step

Synthesis of novel molecules continues to be a serious rate-limiting step in discovery chemistry. Shortening the synthetic cycle time means investing only in reactions that are more likely to work throughout the sequence, and in the fewest steps.

Structural diversification, changes in substitution pattern and unique heterocyclic systems can all adversely affect the crucial steps of an established sequence, or the development of a feasible route in the first place.

From retrospective analysis to prospective use

Unique arrays of functionality in novel heterocyclic systems lead to unexpected reactivity. Retrospective quantum mechanical analysis of those unanticipated observations showed that most of the resulting dead ends were avoidable, and gave insight into how to overcome the synthetic challenge.

Real-time incorporation of QM for prospective evaluation has raised success rates, reduced cycle times, and improved overall yield across synthetic sequences.

Sources: Glorius, F. et al., Chem. Soc. Rev., 2020, 49, 6154; Neese, F. et al., J. Am. Chem. Soc., 2019, 141, 2814.

Where it is applied

The same analysis runs ahead of a late-stage functionalization campaign, to assess reactivity, and regioselectivity for the C–H activation of interest, and behind it, where QM and DP4-AI assist with structure assignment for complex products.