Scatter Plot from Scientific Research

For 3 molecules out of the total 15 in our curated prototyping set (i.e., tiglic acid, caprolactone, -butyrolactone), BioPKS pipeline synthesizes these molecules completely with the top-ranked type I polyketide synthase (PKS) design and does not require any further post-PKS modifications. For 9 molecules (acrylic acid, muconic acid, levulinic acid, adipic acid, butanone, heptane, 1,4-butanediol, maleic acid, and nonadecene), BioPKS pipeline synthesizes these molecules completely using a single post-PKS modification step. Out of these 9 molecules, acrylic acid, muconic acid, levulinic acid, adipic acid, 1,4-butanediol, and maleic acid can be reached by a single-step modification of the top-ranked PKS design’s product while butanone, heptane, and nonadecene can only be reached by starting with a PKS product that is more structurally dissimilar with respect to the target molecule than the top-ranked PKS product. There exist 3 molecules out of the 15 total (limonene, aminobutyric acid, and sphingosine) that cannot be synthesized at all by BioPKS pipeline within just one post-PKS step even after considering five alternate PKS designs. Source data are provided as a Source Data file.

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