Target-specific de novo design of drug candidate molecules with graph-transformer-based generative adversarial networks
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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 …
