LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models.

ABSTRACT: Transition metal complexes are a class of compounds with varied and versatile properties, making them of great technological importance. Their applications cover a wide range of fields, either as metallodrugs in medicine or as materials, catalysts, batteries, solar cells, etc. The demand for the novel design of transition metal complexes with new properties remains of great interest. However, the traditional high-throughput screening approach is inherently expensive and laborious since it depends on human expertise. Here, we present LigandDiff, a generative model for the de novo design of novel transition metal complexes. Unlike the existing methods that simply extract and combine ligands with the metal to get new complexes, LigandDiff aims at designing configurationally novel ligan

SUBMITTER: Jin H 

PROVIDER: S-EPMC11137811 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature