A. Filipa Almeida, Sofia Branco, Luisa C. R. Carvalho, Andre Raposo Moreira Dias, Emília P. T. Leitão, Rui M. S. Loureiro, Susana D. Lucas, Ricardo F. Mendonça, Rudi Oliveira, Inês L. D. Rocha, Joao Sardinha, Saúl Silva, Luís M. S. Sobral, Nuno M. T. Lourenço and Pedro C. Valente*,
{"title":"Benchmarking Strategies of Sustainable Process Chemistry Development: Human-Based, Machine Learning, and Quantum Mechanics","authors":"A. Filipa Almeida, Sofia Branco, Luisa C. R. Carvalho, Andre Raposo Moreira Dias, Emília P. T. Leitão, Rui M. S. Loureiro, Susana D. Lucas, Ricardo F. Mendonça, Rudi Oliveira, Inês L. D. Rocha, Joao Sardinha, Saúl Silva, Luís M. S. Sobral, Nuno M. T. Lourenço and Pedro C. Valente*, ","doi":"10.1021/acs.oprd.4c00164","DOIUrl":null,"url":null,"abstract":"<p >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.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Organic Process Research & Development","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.oprd.4c00164","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍:
The journal Organic Process Research & Development serves as a communication tool between industrial chemists and chemists working in universities and research institutes. As such, it reports original work from the broad field of industrial process chemistry but also presents academic results that are relevant, or potentially relevant, to industrial applications. Process chemistry is the science that enables the safe, environmentally benign and ultimately economical manufacturing of organic compounds that are required in larger amounts to help address the needs of society. Consequently, the Journal encompasses every aspect of organic chemistry, including all aspects of catalysis, synthetic methodology development and synthetic strategy exploration, but also includes aspects from analytical and solid-state chemistry and chemical engineering, such as work-up tools,process safety, or flow-chemistry. The goal of development and optimization of chemical reactions and processes is their transfer to a larger scale; original work describing such studies and the actual implementation on scale is highly relevant to the journal. However, studies on new developments from either industry, research institutes or academia that have not yet been demonstrated on scale, but where an industrial utility can be expected and where the study has addressed important prerequisites for a scale-up and has given confidence into the reliability and practicality of the chemistry, also serve the mission of OPR&D as a communication tool between the different contributors to the field.