Abstract: The synthesis of natural products is motivated by their potent biological effects, enigmatic biosynthetic origins, and complex molecular structures. Computational tools such as density functional theory and machine learning can provide mechanistic insights and predict reactivity in silico to inform synthetic campaigns. In addition, computational tools and predictive analytics can guide the development and application […]

Strain is a foundational concept in organic chemistry. Its presence can transform an inert molecule into one with exciting properties, or steer a reaction toward a single product with exquisite control. Understanding—and importantly, predicting—the delicate balance between strain and reactivity will enable the full potential of strain to be harnessed for drug discovery, materials chemistry, […]

Modern drug discovery has benefited from advancements in chemical reaction development. For example, C–H functionalization reactions has transformed how synthetic chemists approach the retrosynthetic analysis of bioactive compounds. Despite recent advances, the development of site-selective reactions remains a grand challenge in metal-catalyzed C–H functionalization. Typical retrosynthetic analysis results in simplified fragments by the removal of […]