ArticleChem2023
Data Science Enables the Development of a New Class of Chiral Phosphoric Acid Catalysts.
Article in Chem, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Machine learning-assisted molecular design for efficientChemical science · 2026Article
- Understanding and Enhancing Stereoselective Polymerization Using a Data Science Approach.Journal of the American Chemical Society · 2025Article
- Bifunctional Catalysis of Aldol Reactions by Foldamer Dihydrazides: Assessment of Conformational Preorganization.Journal of the American Chemical Society · 2025Article
- Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines.Digital discovery · 2025Article
- Applying statistical modeling strategies to sparse datasets in synthetic chemistry.Science advances · 2025Review
- Article
- On the gold(I)-catalyzed enantioselective addition of indole to diphenylallene via anion-binding catalysis.Tetrahedron letters · 2024Article
- Establishing the Thermodynamic Cards of Dipine Models' Oxidative Metabolism on 21 Potential Elementary Steps.Molecules (Basel, Switzerland) · 2024Article
- In-silico-assisted derivatization of triarylboranes for the catalytic reductive functionalization of aniline-derived amino acids and peptides with HNature communications · 2024Article
- A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target.Chemical science · 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
- Data science enabled discovery of a highly soluble 2,2'-bipyrimidine anolyte for application in a flow battery.Chemical science · 2023Article
- Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit.Journal of chemical information and modeling · 2023Review
Corrections and comments
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Authors and funding
11 authors.
Funding
Abstract
The widespread success of BINOL-chiral phosphoric acids (CPAs) has led to the development of several high molecular weight, sterically encumbered variants. Herein, we disclose an alternative, minimalistic chiral phosphoric acid backbone incorporating only a single instance of point chirality. Data science techniques were used to select a diverse training set of catalysts, which were benchmarked against the transfer hydrogenation of an 8-aminoquinoline. Using a univariate classification algorithm and multivariate linear regression, key catalyst features necessary for high levels of selectivity were deconvoluted, revealing a simple catalyst model capable of predicting selectivity for out-of-set catalysts. This workflow enabled extrapolation to a catalyst providing higher selectivity than both reported peptide-type and BINOL-type catalysts (up to 95:5
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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.