Zobrazeno 1 - 10
of 822
pro vyhledávání: '"Lai, Luhua"'
Despite the exciting progress in target-specific de novo protein binder design, peptide binder design remains challenging due to the flexibility of peptide structures and the scarcity of protein-peptide complex structure data. In this study, we curat
Externí odkaz:
http://arxiv.org/abs/2405.00128
Protein (receptor)--ligand interaction prediction is a critical component in computer-aided drug design, significantly influencing molecular docking and virtual screening processes. Despite the development of numerous scoring functions in recent year
Externí odkaz:
http://arxiv.org/abs/2401.10806
Deep generative models have gained significant advancements to accelerate drug discovery by generating bioactive chemicals against desired targets. Nevertheless, most generated compounds that have been validated for potent bioactivity often exhibit s
Externí odkaz:
http://arxiv.org/abs/2401.01059
Molecular docking, a key technique in structure-based drug design, plays pivotal roles in protein-ligand interaction modeling, hit identification and optimization, in which accurate prediction of protein-ligand binding mode is essential. Conventional
Externí odkaz:
http://arxiv.org/abs/2311.15201
Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative models re
Externí odkaz:
http://arxiv.org/abs/2301.00167
Autor:
Xu, Youjun, Xiao, Jinchuan, Chou, Chia-Han, Zhang, Jianhang, Zhu, Jintao, Hu, Qiwan, Li, Hemin, Han, Ningsheng, Liu, Bingyu, Zhang, Shuaipeng, Han, Jinyu, Zhang, Zhen, Zhang, Shuhao, Zhang, Weilin, Lai, Luhua, Pei, Jianfeng
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these printed literatu
Externí odkaz:
http://arxiv.org/abs/2205.11016
Publikováno v:
Medical Review, Vol 3, Iss 6, Pp 487-510 (2023)
Proteins function as integral actors in essential life processes, rendering the realm of protein research a fundamental domain that possesses the potential to propel advancements in pharmaceuticals and disease investigation. Within the context of pro
Externí odkaz:
https://doaj.org/article/7d12b58c38a141bbb00c614184bf9d7f
Autor:
Zhu, Yinhua, Wang, Lu, Li, Jing, Zhao, Yuan, Yu, Xuerong, Liu, Ping, Deng, Xiaobing, Liu, Jingjing, Yang, Fan, Zhang, Yini, Yu, Jiaojiao, Lai, Luhua, Wang, Chu, Li, Zhanguo, Wang, Lei, Luo, Tuoping
Publikováno v:
In Cell Chemical Biology 21 March 2024 31(3):452-464
Publikováno v:
Chem. Sci. (2021)
Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate topological structures of drug-like molecules, but explorations in gene
Externí odkaz:
http://arxiv.org/abs/2104.08474
Publikováno v:
Acta Biochimica et Biophysica Sinica, Vol 55, Pp 1075-1083 (2023)
Biomolecular condensates formed by phase separation are involved in many cellular processes. Dysfunctional or abnormal condensates are closely associated with neurodegenerative diseases, cancer and other diseases. Small molecules can effectively regu
Externí odkaz:
https://doaj.org/article/cd1c3ecaa7384425b82ff63425898de9