Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list
Hanyu Gao, Connor W. Coley, Thomas J. Struble, Linyan Li, Yujie Qian, William H. Green, Klavs F. Jensen
Abstract
Retrosynthetic pathways suggestions are optimized to minimize the number of unique chemicals required to synthesize multiple products as would be useful for on-demand manufacturing.
Topics & Concepts
Retrosynthetic analysisInteger (computer science)Integer programmingOperations researchComputer scienceBusinessBiochemical engineeringEngineeringChemistryAlgorithmStereochemistryTotal synthesisProgramming languageComputational Drug Discovery MethodsChemistry and Chemical EngineeringInnovative Microfluidic and Catalytic Techniques Innovation