OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

30 August 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 thousands of experimentally derived or combinatorially enriched organocatalysts and their corresponding building blocks. We outline the fragment-based approach used for database generation and showcase the chemical diversity, in terms of functions and molecular properties, covered in OSCAR. The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.


Asymmetric catalysis

Supplementary materials

Supporting Information
Seed and CSD-extracted datasets, OSCAR!(NHC), OSCAR!(DHBD), Conformational analysis, Structures and descriptors availability

Supplementary weblinks


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