ArticleChemical science2022
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- A General Group Testing Strategy for Discovering Chemical Cooperativity.Angewandte Chemie (International ed. in English) · 2026Article
- Machine Learning in Homogeneous Catalysis: Basic Concepts and Best Practices.ACS catalysis · 2026Article
- Reaction-conditioned generative model for catalyst design and optimization with CatDRX.Communications chemistry · 2025Article
- Graph neural networks for predicting metal-ligand coordination of transition metal complexes.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.ACS catalysis · 2025Review
- Clc-db: an open-source online database of chiral ligands and catalysts.Journal of cheminformatics · 2025Article
- Precise Clearance of Intracellular MRSA via Internally and Externally Mediated Bioorthogonal Activation of Micro/Nano Hydrogel Microspheres.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Automated prediction of ground state spin for transition metal complexes.Digital discovery · 2024Article
- A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target.Chemical science · 2024Article
- From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.Journal of chemical information and modeling · 2024Article
- COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems.Scientific data · 2024Article
- Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis.Beilstein journal of organic chemistry · 2024Review
- Dataset Design for Building Models of Chemical Reactivity.ACS central science · 2023Review
- Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization.The journal of physical chemistry letters · 2023Article
- Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery.Chemical science · 2023Review
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
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 and molecular properties, covered in OSCAR. The structures and corresponding stereoelectronic properties are publicly available (https://archive.materialscloud.org/record/2022.106) and constitute the starting point to build generative and predictive models for organocatalyst performance.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.