Partial to Total Generation of 3D Transition-Metal Complexes.

ABSTRACT: The design of transition-metal complexes (TMCs) has drawn much attention over the years because of their important applications as metallodrugs and functional materials. In this work, we present an extension of our recently reported approach, LigandDiff [Jin et al. J. Chem. Theory Comput. 20, 4377(2024)]. The new model, which we call multi-LigandDiff, is more flexible and greatly outperforms its predecessor. This scaffold-based diffusion model allows de novo ligand design with either existing ligands or without any ligand. Moreover, it allows users to predefine the denticity of the generated ligand. Our results indicate that multi-LigandDiff can generate well-defined ligands and is transferable to multiple transition metals and coordination geometries. In terms of its applica

SUBMITTER: Jin H 

PROVIDER: S-EPMC11428130 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature