Zobrazeno 1 - 10
of 300
pro vyhledávání: '"Pei, Jianfeng"'
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
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
Regulating the upstream of the cytokines production could be a promising strategy to the treatment of COVID-19. We suggest to pay more attention to the dysregulated IFN-I production in COVID-19 and to considerate cGAS, ALK and STING as potential ther
Externí odkaz:
http://arxiv.org/abs/2003.00751
We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for given products, followed by Monte Carlo tree search-based automatic retros
Externí odkaz:
http://arxiv.org/abs/1906.02308
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