Engineering new organic materials, novel drugs and green chemical processes are major focuses in medicine and electronics, among others; however the appropriate synthetic methodologies must be available or otherwise developed. Unfortunately, innovating effective organic chemistry methodologies is tedious, time-consuming and costly. NMR spectroscopy, HPLC analysis and other techniques, initially developed by experts, were added to the organic chemistry toolbox for routine experiments and significantly increased the throughput. To date, although computational chemistry has been instrumental in drug discovery, it has seldom reached the synthetic chemistry laboratories. Integrating virtual synthetic design to the chemistry toolbox will have a tremendous impact on the synthetic chemistry paradigm, especially in chemical biology and in the material and environmental sciences. In this context, we developed methods for chemists to simulate, automate and simplify an asymmetric catalysis proposal in its entirety: from the seemingly mundane ordering of chemicals, to the combinatorial nature of organic synthesis, culminating in the accurate evaluation of catalyst-induced enantioselectivity—the measuring stick for asymmetric catalysts. The simulation package, the Virtual Chemist, reproduced a complete, high-level organic chemistry project with excellent accuracy (r<sup>2</sup>=0.75) and is a cheap, timely alternative to exhaustive experimental investigations. A graphical user interface and intuitive platform showcased its effectiveness and ease-of-use for chemists of all backgrounds with no need for computational chemistry expertise.

Simulating routine synthetic chemistry from a to z

253rd National Meeting (2017)

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