ACE

Asymmetric Catalyst Evaluation

ACE is a tool to predict the stereochemical outcome of reactions.

This program models the transition state (TS) as a linear combination of reactants and products as defined by the Hammond postulate. ACE creates the TSs from reactants and products and carries out a conformational analysis using a genetic algorithm derived from our docking program FITTED.

A first version of Ace has been reported in 2008 while an updated version came out in 2011.

  • Corbeil C.R., Thielges S., Schwartzentruber J.A., Moitessier N. Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development and application of a rapid and accurate program based on organic principles Angewandte Chemie - International Edition (2008), 47, 2635-2638 link

  • Weill N., Corbeil C.R., De Schutter J.W., Moitessier N. Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions Journal of Computational Chemistry (2011), 32, 2878-2889 link

  • Several optimizations such as the development of CONSTRUCTS for automated transition state building and automted generation of metal coordination parameters have followed and will be reported in due course. Notably, ACE has recently been fully implemented into the VIRTUAL CHEMIST platform for friendly use and validated on large datasets.

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