Computational prediction of chemical reactions current status and outlook

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To be able to predict chemical reactions is of the utmost importance for the pharmaceutical industry. Recent trends and developments are reviewed for reaction mining, computer-assisted synthesis planning, and QM methods, with an emphasis on collaborative opportunities.

Over the past few decades, various computational methods have become increasingly important for discovering and developing novel drugs. Computational prediction of chemical reactions is a key part of an efficient drug discovery process. In this review, we discuss important parts of this field, with a focus on utilizing reaction data to build predictive models, the existing programs for synthesis prediction, and usage of quantum mechanics and molecular mechanics (QM/MM) to explore chemical reactions. We also outline potential future developments with an emphasis on pre-competitive collaboration opportunities.

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