An evolutionary algorithm for the discovery of porous organic cages.

ABSTRACT: The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organic building blocks. Here we have developed an evolutionary algorithm (EA) that can assist in the efficient exploration of chemical space for molecular materials, helping to guide synthesis to materials with promising applications. We demonstrate the utility of our EA to porous organic cages, predicting both promising targets and identifying the chemical features that emerge as important for a cage to be shape persistent or to adopt a particular cavity size. We identify that shape persistent cages require a low percentage of rotatable bonds in their precursors (<20%) and that the higher topicity building block in particular should use double bonds f

SUBMITTER: Berardo E 

PROVIDER: S-EPMC6251339 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature