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Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Ningfeng Liu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Peking-Tsinghua Center for Life Science), Jie Yu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University), Siyu Xiu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University), Xinfang Zh…

Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model adaptability, and practical application in drug discovery. In this study, we developed a versatile 'plug-in' molecular generation model that incorporates multiple objectives related to target affinity, drug-likeness, and synthesizability, facilitating its application in …