Automated Library Generation and Serendipity Quantification Enables Diverse Discovery in Coordination Chemistry.

ABSTRACT: Library generation experiments are a key part of the discovery of new materials, methods, and models in chemistry, but the question of how to generate high quality libraries to enable discovery is nontrivial. Herein, we use coordination chemistry to demonstrate the automation of many of the workflows used for library generation in automated hardware including the Chemputer. First, we explore the target-oriented synthesis of three influential coordination complexes, to validate key synthetic operations in our system; second, the generation of focused libraries in chemical and process space; and third, the development of a new workflow for prospecting library formation. This involved Bayesian optimization using a Gaussian process as surrogate model combined with a metric for novelty (or sere

SUBMITTER: Kowalski DJ 

PROVIDER: S-EPMC9896557 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature