OSCAR: an extensive repository of chemically and functionally diverse organocatalysts.

ABSTRACT: The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the field of organocatalysis is mostly dominated by case-by-case studies, with a lack of transferable data-driven tools that facilitate both the exploration of a wider range of catalyst space and the optimization of reaction properties. For these reasons, we introduce OSCAR, a repository of 4000 experimentally derived organocatalysts along with their corresponding building blocks and combinatorially enriched structures. We outline the fragment-based approach used for database generation and showcase the chemical diversity, in terms of functions

SUBMITTER: Gallarati S 

PROVIDER: S-EPMC9710326 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature