Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity
Simone Gallarati, Rubén Laplaza, Clémence Corminbœuf
Abstract
Enhancing the activity of bifunctional organocatalysts: a fragment-based approach coupled with activity maps helps identifying better-performing catalytic motifs.
Topics & Concepts
BifunctionalChemistryFragment (logic)Combinatorial chemistryCatalysisOrganic chemistryComputer scienceProgramming languageComputational Drug Discovery MethodsMachine Learning in Materials ScienceMolecular spectroscopy and chirality