Network Analyses in Organic Chemistry What?

These two papers are part of a three paper series in Angewandte Chemie on chemical networks. I know this will not be of broad interest, but that’s the cool thing about this blog. I think its really nifty. They are using a network analysis to help figure out better ways to synthesize things.

Here’s a blog post that covers the two articles and includes a small discussion about how this might impact the future of synthetic organic chemistry. I’m sure the comments will be thought-provoking!

Jesse

Paper 1: Rewiring Chemistry: Algorithmic Discovery and Experimental Validation of One-Pot Reactions in the Network of Organic Chemistry

Abstract: Computational algorithms are used to identify sequences of reactions that can be performed in one pot. These predictions are based on over 86 000 chemical criteria by which the putative sequences are evaluated. The “raw” algorithmic output is then validated experimentally by performing multiple two-, three-, and even four-step sequences. These sequences “rewire” synthetic pathways around popular and/or important small molecules.

Paper 2: Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

Abstract:  Finding a needle in a haystack: The number of possible synthetic pathways leading to the desired target of a synthesis can be astronomical (1019 within five synthetic steps). Algorithms are described that navigate through the entire known chemical-synthetic knowledge to identify optimal synthetic pathways. Examples are provided to illustrate single-target optimization and parallel optimization of syntheses leading to multiple targets.

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