Molecular Generation and Optimization of Molecular Properties Using a Transformer Model by Zhongyin Xu, Xiujuan Lei, Mei Ma, Yi Pan

Subjects: “…molecular optimization…”
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Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates by Xiaodan Yin, Xiaorui Wang, Zhenxing Wu, Qin Li, Yu Kang, Yafeng Deng, Pei Luo, Huanxiang Liu, Guqin Shi, Zheng Wang, Xiaojun Yao, Chang-Yu Hsieh, Tingjun Hou

Subjects: “…Molecular optimization…”
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CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability by Gregory W. Kyro, Matthew T. Martin, Eric D. Watt, Victor S. Batista

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Optimizing blood-brain barrier permeability in KRAS inhibitors: A structure-constrained molecular generation approach by Xia Sheng, Yike Gui, Jie Yu, Yitian Wang, Zhenghao Li, Xiaoya Zhang, Yuxin Xing, Yuqing Wang, Zhaojun Li, Mingyue Zheng, Liquan Yang, Xutong Li

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