Web: http://arxiv.org/abs/2209.07405

Sept. 16, 2022, 1:12 a.m. | Yaqin Li, Lingli Li, Yongjin Xu, Yi Yu

cs.LG updates on arXiv.org arxiv.org

De novo molecular design has facilitated the exploration of large chemical
space to accelerate drug discovery. Structure-based de novo method can overcome
the data scarcity of active ligands by incorporating drug-target interaction
into deep generative architectures. However, these strategies are bottlenecked
by the small fraction of experimentally determined protein or complex
structures. In addition, the cost of molecular generation is computationally
expensive due to 3D representations of both molecule and protein. Here, we
demonstrate a widely used and fast protein …

arxiv bio design drug design protein reinforcement reinforcement learning

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