Computer-designed repurposing of chemical wastes into drugs

Plastic Waste Valorization by Leveraging Multidisciplinary Catalytic Technologies

“…Moreover, many opportunities exist in combining/integrating these multidisciplinary technologies to convert plastic wastes into important commodity products efficiently and economically. For example, most catalytic technologies are infeasible for the direct conversion of plastic macromolecules, but this can be handled by integration with well-established chemical depolymerization processes. ,, In addition, the recently reported “Allchemy platform” can be leveraged for the rational design of reaction routes to repurpose chemical wastes to valuable products …”

“…119,142,171 In addition, the recently reported "Allchemy platform" can be leveraged for the rational design of reaction routes to repurpose chemical wastes to valuable products. 186 Second, special attention should be given to the design and manufacturing of tailored catalytic materials and the understanding of reaction mechanisms, which play critical roles in enhancing the catalytic activity and the product selectivity in plastic transformation. In this respect, leveraging the developed catalyst design principles appropriately can significantly improve the catalytic performance for chemical recycling and upcycling of plastics.…”

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

“…The authors developed a state‐of‐the‐art computational synthesis‐based approach to map the network of molecules synthesizable from the most common waste chemicals in an attempt to promote the productive reuse of waste by‐products of large‐scale industrial processes, while taking into account the practical feasibility of the unveiled synthetic connectivities from an industrial standpoint (Figure 1). [2] Prior to this contribution, this strategy suffered from the wealth of chemical information it generates: even from a small set of initial substrates, computer‐generated networks usually result in millions of putatively formed compounds within a few synthetic generations. The densely interconnected nodes of such reaction networks, featuring multiple pathways to reach most compounds comprised in them, usually lie beyond the cognition of individual chemists.…”

“…Therefore, the success of this approach critically depends on the emergence of smart tools performing an algorithmic ranking of the synthetic strategies comprised in these networks, based on their confrontation against the admitted metrics of sustainable chemistry. In their Nature contribution, some salient aspects of the development of a computerized waste‐to‐valuable algorithm are provided, along with an experimental validation of the workflow, exemplifying so‐far unappreciated routes to pharmaceutically‐relevant products from industrial chemical waste (Figure 1A) [2] …”

“…In their Nature contribution, some salient aspects of the development of a computerized waste-to-valuable algorithm are provided, along with an experimental validation of the workflow, exemplifying so-far unappreciated routes to pharmaceutically-relevant products from industrial chemical waste (Figure 1A). [2] The in silico transformation module involved in reaction network generation is based on Allchemy in-house collection of 10,000 reactions. [3] These reactions have been encoded in a machine-readable format and enriched with information about admissible substrates, incompatible structural motifs, suggested conditions and reagents and typical conditions and reagents.…”