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Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses
کشف الگوریتمی ترکیبات تاکتیکی برای سنتزهای پیشرفته ارگانیک-2020 Whereasmost organic molecules can be synthesized from progressively simpler
substrates, syntheses of complex organic targets often involve counterintuitive
sequence of steps that first complexify the structure but, by doing so, open up
possibilities for pronounced structural simplification in subsequent, downstream
steps. Such complexifying/simplifying reaction sequences, called
tactical combinations (TCs), can be quite powerful and elegant but also inherently
hard to spot—indeed, only some 500 TCs have so far been cataloged,
and even fewer are routinely used in synthetic practice. This paper describes
computer-driven discovery of large numbers of viable TCs (over 46,000 combinations
of reaction classes and 4.85 million combinations of reaction variants),
the vast majority of which have no prior literature precedent. Examples—
including a concise wet lab synthesis of a small natural product—are provided
to illustrate how the use of these newly discovered TCs can streamline the
design of syntheses leading to important drugs and/or natural products. |
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