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A deep learning approach for rational ligand generation with toxicity control via reactive building blocks

Pengyong Li, K.N. Zhang, Tianxiao Liu, Ruiqiang Lu, Yangyang Chen, Xiaojun Yao, Lin Gao, Xiangxiang Zeng

2024Nature Computational Science12 citationsDOI

Topics & Concepts

Ligand (biochemistry)ToxicityRational designDeep learningComputer scienceChemistryArtificial intelligenceMaterials scienceNanotechnologyBiochemistryOrganic chemistryReceptorComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis
A deep learning approach for rational ligand generation with toxicity control via reactive building blocks | Litcius