Reaction Space Charting as a Tool in Organic Chemistry Research and Development DOI Creative Commons
Eloy Lozano Baró, Pau Nadal Rodríguez, Jordi Juárez‐Jiménez

и другие.

Advanced Synthesis & Catalysis, Год журнала: 2024, Номер 366(4), С. 551 - 573

Опубликована: Янв. 18, 2024

Abstract The chemical and reaction spaces are incredibly vast special procedures required to study them. Their complex multiparametric nature encompass myriads of compounds interactions endless modifications involving the distinct impact relevant variables (temperature, solvent, stoichiometry, etc.). This often calls for design, collection, analysis/interpretation large datasets. Reaction charting, systematic scanning, description, analysis, guided a given process, stands as most promising approach. It offers fast accurate solutions well expanding knowledge about systems. deeper understanding enables reliable predictions, improvement productivity (yields, scope), eventually leading sustainable, economic, safe applications. present review introduces topic, analyzing selected examples recent advancements in different organic chemistry‐related fields. covered methodologies range from classical experimentation modifying one factor at time, Design Experiments more modern computational approaches Machine Learning Artificial Intelligence. In this way, charting process development, biological medicinal chemistry, catalysis, discovery methods is accounted. Finally, conclusion/outlook section gives general appraisal prospect on future implementation methodology.

Язык: Английский

Reaction Space Charting as a Tool in Organic Chemistry Research and Development DOI Creative Commons
Eloy Lozano Baró, Pau Nadal Rodríguez, Jordi Juárez‐Jiménez

и другие.

Advanced Synthesis & Catalysis, Год журнала: 2024, Номер 366(4), С. 551 - 573

Опубликована: Янв. 18, 2024

Abstract The chemical and reaction spaces are incredibly vast special procedures required to study them. Their complex multiparametric nature encompass myriads of compounds interactions endless modifications involving the distinct impact relevant variables (temperature, solvent, stoichiometry, etc.). This often calls for design, collection, analysis/interpretation large datasets. Reaction charting, systematic scanning, description, analysis, guided a given process, stands as most promising approach. It offers fast accurate solutions well expanding knowledge about systems. deeper understanding enables reliable predictions, improvement productivity (yields, scope), eventually leading sustainable, economic, safe applications. present review introduces topic, analyzing selected examples recent advancements in different organic chemistry‐related fields. covered methodologies range from classical experimentation modifying one factor at time, Design Experiments more modern computational approaches Machine Learning Artificial Intelligence. In this way, charting process development, biological medicinal chemistry, catalysis, discovery methods is accounted. Finally, conclusion/outlook section gives general appraisal prospect on future implementation methodology.

Язык: Английский

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