Target-specific de novo design of drug candidate molecules with graph-transformer-based generative adversarial networks
1. 系统已在2025-10-16 09:34:51对应助文件进行删除
2. 如有需要请重新发布求助信息
注: 所有应助的资源仅供学习交流使用, 不得违反相关法律法规
DOI:
文献链接:
其他信息:
A Ünlü, E Çevrim, MG Yiğit, A Sarıgün…
Nature Machine …, 2025
nature.com
Discovering novel drug candidate molecules is a fundamental step in drug development. Generative deep learning models can sample new molecular structures from learned probability distributions; however, their practical use in drug discovery hinges on generating compounds tailored to a specific target molecule. Here we introduce DrugGEN, an end-to-end generative system for the de novo design of drug candidate molecules that interact with a selected protein. The proposed method represents molecules as graphs and processes …
