A 3D generation framework using diffusion model and reinforcement learning to generate multi-target compounds with desired properties

A 3D generation framework using diffusion model and reinforcement learning to generate multi-target compounds with desired properties

Abstract Deep generative models provide a powerful solution for the de novo design of molecules. However, the majority of existing methods only generate molecules for a single target. Generating molecules with biological activities against multiple specific targets and desired properties remains an...

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Bibliographic Details
Main Authors: Yongna Yuan, Xiaohang Pan, Xiaohong Li, Ruisheng Zhang, Wei Su
Format: Article
Language:English
Published: BMC 2025-06-01
Series:Journal of Cheminformatics
Subjects:
Drug design
Reinforcement learning
Diffusion model
Multi-target molecule generation
Online Access:https://doi.org/10.1186/s13321-025-01035-y
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https://doi.org/10.1186/s13321-025-01035-y

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