Data-driven ligand field exploration of Fe(<scp>iv</scp>)–oxo sites for C–H activation
Grier M. Jones, Brett A. Smith, Justin K. Kirkland, Konstantinos D. Vogiatzis
Abstract
We have explored the ligand topology of high-valent Fe( iv )–oxo complexes for screening a large molecular database with machine learning.
Topics & Concepts
Ligand (biochemistry)Field (mathematics)ChemistryComputational biologyTopology (electrical circuits)Computer scienceCombinatorial chemistryBiologyBiochemistryMathematicsCombinatoricsReceptorPure mathematicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsMetal-Catalyzed Oxygenation Mechanisms