materialscloud:2022.106
Published August 30, 2022 | Version v2
Dataset Open

OSCAR: An extensive repository of chemically and functionally diverse organocatalysts

Creators

  • 1. Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
  • 2. National Center for Competence in Research – Catalysis (NCCR-Catalysis), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
  • 3. National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

* Contact person

Description

We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.

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References

Journal reference (Paper where the database is presented.)
S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. Corminboeuf, Chemical Science 13, 13782-13794 (2022), doi: 10.1039/D2SC04251G

Journal reference (Paper where the database is presented.)
S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. Corminboeuf, Chemical Science 13, 13782-13794 (2022)