Computer-Assisted Design of Sustainable Syntheses of Pharmaceuticals and Agrochemicals from Industrial Wastes.

ABSTRACT

Computer-based strategies vastly enhanced the field of analytical chemistry. The impact of data-driven technologies in shaping organic chemistry strategies long remained comparatively elusive but various tools recently emerged to computationally plan multistep organic syntheses. A recent study elegantly takes benefit of an in-house library of chemical reactions enriched with various metadata to provide numerous, reliable and realistic organic chemistry workflows to structurally-varied drugs of interest, from locally available industrial by-products. The retrieval of the different synthetic pathways and a scoring based on different features, especially comprising sustainability considerations, are also proposed.