Partial to Total Generation of 3D Transition Metal Complexes DOI Creative Commons
H.-Q. Jin, Kenneth M. Merz

Published: May 31, 2024

The design of transition metal complexes has drawn much attention over the years because their important applications as metallodrugs and functional materials. In this work, we present an extension our recently reported approach, LigandDiff. new model, which call multi-LigandDiff, is more flexible greatly outperforms its predecessor. This scaffold-based diffusion model allows de novo ligand either with existing ligands or without any ligand. Moreover, it users to predefine denticity generated Our results indicate that multi-LigandDiff can generate well-defined great transferability regard metals coordination geometries. terms application, successfully designs 338 Fe(II) SCO from only 47 experimentally validated complexes. And these are configurationally diverse reasonable. Overall, show ideal tool novel scratch.

Language: Английский

Partial to Total Generation of 3D Transition Metal Complexes DOI Creative Commons
H.-Q. Jin, Kenneth M. Merz

Published: May 31, 2024

The design of transition metal complexes has drawn much attention over the years because their important applications as metallodrugs and functional materials. In this work, we present an extension our recently reported approach, LigandDiff. new model, which call multi-LigandDiff, is more flexible greatly outperforms its predecessor. This scaffold-based diffusion model allows de novo ligand either with existing ligands or without any ligand. Moreover, it users to predefine denticity generated Our results indicate that multi-LigandDiff can generate well-defined great transferability regard metals coordination geometries. terms application, successfully designs 338 Fe(II) SCO from only 47 experimentally validated complexes. And these are configurationally diverse reasonable. Overall, show ideal tool novel scratch.

Language: Английский

Citations

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