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Un flujo de trabajo basado en datos para asignar y predecir la generalidad en catálisis asimétrica

Isaiah O Betinol¹, Junshan Lai¹, Saumya Thakur¹

¹Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.

Journal of the American Chemical Society

|June 2, 2023

Resumen

Este estudio introduce un flujo de trabajo de aprendizaje automático para evaluar y cuantificar rápidamente la generalidad del catalizador. Este método ayuda a identificar los catalizadores quirales más efectivos para la síntesis asimétrica, mejorando el desarrollo de la reacción.

Área de la Ciencia:

Química orgánica
Catálisis
Química computacional

Sus antecedentes:

El desarrollo de catalizadores quirales generales para una alta enantioselectividad en diversos sustratos es crucial en la síntesis.
Los métodos actuales carecen de una forma directa de medir la generalidad del catalizador.
La generalidad del catalizador es clave para aplicaciones eficientes y amplias en la síntesis asimétrica.

Objetivo del estudio:

Presentar un flujo de trabajo independiente del catalizador utilizando el aprendizaje automático no supervisado para la evaluación y cuantificación rápidas de la generalidad del catalizador.
Permitir la predicción y la identificación de catalizadores quirales ampliamente aplicables.
Proporcionar un marco para comprender la base mecanicista de la generalidad del catalizador.

Principales métodos:

Se utilizaron conjuntos de datos curados de la literatura y descriptores de reacción para visualizar y agrupar la cobertura espacial química.
Desarrolló una red de reacción para derivar una métrica de generalidad del catalizador utilizando ecuaciones de diseño.
Aprendizaje automático integrado con técnicas de regresión para la predicción general del catalizador.

Principales resultados:

Se aplicó con éxito el flujo de trabajo para cuantificar el quimiotipo de catalizador más general para las reacciones asimétricas de Mannich.
Predijo el catalizador de ácido fosfórico quiral más general para la adición de nucleófilos a las iminas.
Demostrado que el método permite la deconstrucción del espacio químico y el exceso de contribuciones enantioméricas a la generalidad.

Conclusiones:

El flujo de trabajo desarrollado ofrece un nuevo marco para interrogar la generalidad del catalizador en la síntesis asimétrica.
Esta estrategia permite el diseño racional de conjuntos de cribado de catalizadores para el desarrollo eficiente de la reacción.
El enfoque es aplicable a varios sistemas catalíticos en síntesis asimétrica.

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