no code implementations • 30 Apr 2024 • Odin Zhang, Haitao Lin, HUI ZHANG, Huifeng Zhao, Yufei Huang, Yuansheng Huang, Dejun Jiang, Chang-Yu Hsieh, Peichen Pan, Tingjun Hou
Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.
no code implementations • 15 Mar 2024 • Odin Zhang, Yufei Huang, Shichen Cheng, Mengyao Yu, Xujun Zhang, Haitao Lin, Yundian Zeng, Mingyang Wang, Zhenxing Wu, Huifeng Zhao, Zaixi Zhang, Chenqing Hua, Yu Kang, Sunliang Cui, Peichen Pan, Chang-Yu Hsieh, Tingjun Hou
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets.
no code implementations • 5 Mar 2024 • Haitao Lin, Odin Zhang, Huifeng Zhao, Dejun Jiang, Lirong Wu, Zicheng Liu, Yufei Huang, Stan Z. Li
Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades.
no code implementations • 4 Aug 2023 • Haotian Zhang, Huifeng Zhao, Xujun Zhang, Qun Su, Hongyan Du, Chao Shen, Zhe Wang, Dan Li, Peichen Pan, Guangyong Chen, Yu Kang, Chang-Yu Hsieh, Tingjun Hou
Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods.
no code implementations • 8 Mar 2023 • Haotian Zhang, Jintu Zhang, Huifeng Zhao, Dejun Jiang, Yafeng Deng
Recently, with the development of geometric neural networks, the data-driven schemes have been successfully applied in this field, both for molecular conformation generation (in vacuum) and binding pose generation (in protein pocket).