Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans.

ABSTRACT: As the programs for computer-aided retrosynthetic design come of age, they are no longer identifying just one or few synthetic routes but a multitude of chemically plausible syntheses, together forming large, directed graphs of solutions. An important problem then emerges: how to select from these graphs and present to the user manageable numbers of top-scoring pathways that are cost-effective, promote convergent vs. linear solutions, and are chemically diverse so that they do not repeat only minor variations in the same chemical theme. This paper describes a family of reaction network algorithms that address this problem by (i) using recursive formulae to assign realistic prices to individual pathways and (ii) applying penalties to chemically similar strategies so that they are not

SUBMITTER: Badowski T 

PROVIDER: S-EPMC6495691 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature