Partial to Total Generation of 3D Transition-Metal Complexes,Journal of Chemical Theory and Computation

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Partial to Total Generation of 3D Transition-Metal Complexes
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-09-09 , DOI: 10.1021/acs.jctc.4c00775
Hongni Jin ₁ , Kenneth M. Merz _{1,

2}

Affiliation

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 application, multi-LigandDiff successfully designed 338 Fe(II) spin-crossover (SCO) complexes from only 47 experimentally validated SCO complexes. And these generated complexes are configurationally diverse and structurally reasonable. Overall, the results show that multi-LigandDiff is an ideal tool to design novel TMCs from scratch.

中文翻译：

3D 过渡金属配合物的部分或全部生成

过渡金属配合物（TMC）的设计多年来因其作为金属药物和功能材料的重要应用而备受关注。在这项工作中，我们提出了我们最近报道的方法的扩展，LigandDiff [Jin 等人。 J.化学。理论计算。 20 , 4377(2024)]。我们称之为 multi-LigandDiff 的新模型更加灵活，并且大大优于其前身。这种基于支架的扩散模型允许使用现有配体或不使用任何配体进行从头配体设计。此外，它允许用户预先定义生成的配体的齿数。我们的结果表明，multi-LigandDiff 可以生成明确的配体，并且可转移到多种过渡金属和配位几何形状。在应用方面，multi-LigandDiff 仅从 47 个经过实验验证的 SCO 配合物中成功设计出 338 个 Fe(II) 自旋交叉 (SCO) 配合物。这些生成的复合物配置多样且结构合理。总体而言，结果表明 multi-LigandDiff 是从头开始设计新型 TMC 的理想工具。

更新日期：2024-09-09

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