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Article / Jun 01, 2024

Benchmarking Strategies of Sustainable Process Chemistry Development: Human-Based, Machine Learning, and Quantum Mechanics

Authors:
  • A. Filipa Almeida
  • Sofia Branco
  • Luisa Carvalho
  • Andre Dias
  • Emilia Leitao
  • Rui Loureiro
  • Susana Lucas
  • Ricardo Mendonca
  • Rudi Oliveira
  • Inês Rocha
  • Joao Sardinha
  • Saul Silva
  • Luis Sobral
  • Nuno Lourenco
  • Pedro Valente
Source:
Organic Process Research & Development Journal, June 2024

This study benchmarks diverse strategies in sustainable process chemistry development, ranging from human subject matter expertise to advanced computational models, including machine learning, Bayesian optimization, and quantum mechanics simulations. Through a “virtual laboratory” case study simulating a Pd-catalyzed C−H arylation reaction, the efficiency, sustainability, and practical application of these methodologies were compared. The study highlights the nuanced interplay between traditional expertise and computational tools, offering insights into their complementary roles in accelerating development and achieving green-by-design principles in pharmaceutical synthesis. Our findings suggest that no single approach universally outperforms others; instead, a hybrid strategy leveraging both human intuition and computational power appears to be the most promising approach when combining powerful tools in the complex field of modern organic synthesis.

 

Read the full article at ACS Publications