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Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration
March 19, 2024, 4:45 a.m. | Haitao Lin, Yufei Huang, Odin Zhang, Lirong Wu, Siyuan Li, Zhiyuan Chen, Stan Z. Li
cs.LG updates on arXiv.org arxiv.org
Abstract: In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based methods, which consider atoms as basic components and generate atom positions and types. In this way, however, it is hard to generate realistic fragments with complicated structures. To solve this, we propose D3FG, a functional-group-based diffusion model for pocket-specific molecule generation and elaboration. D3FG decomposes molecules into two categories of …
abstract arxiv atom basic components cs.lg design diffusion drug design functional generate however molecules proteins q-bio.bm them type types
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