From desktop to benchtop with automated computational workflows for computer-aided design in asymmetric catalysis
Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per‐Ola Norrby, Nicolas Moitessier
Topics & Concepts
WorkflowComputer scienceToolboxModular designChemistField (mathematics)Scope (computer science)SuiteChemical spaceChemistryBiochemical engineeringNanotechnologyDrug discoveryEngineeringOrganic chemistryProgramming languageDatabaseMathematicsArchaeologyBiochemistryPure mathematicsMaterials scienceHistoryMachine Learning in Materials ScienceComputational Drug Discovery MethodsCatalysis and Oxidation Reactions