Zobrazeno 1 - 10
of 3 823
pro vyhledávání: '"Molecular Descriptors"'
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 2964-2977 (2024)
Artificial Intelligence is transforming drug discovery, particularly in the hit identification phase of therapeutic compounds. One tool that has been instrumental in this transformation is Quantitative Structure-Activity Relationship (QSAR) analysis.
Externí odkaz:
https://doaj.org/article/13bc196e36e14e1a8560a9f8872d564e
Autor:
Caroline König, Alfredo Vellido
Publikováno v:
BioData Mining, Vol 17, Iss 1, Pp 1-25 (2024)
Abstract Purpose The analysis of absorption, distribution, metabolism, and excretion (ADME) molecular properties is of relevance to drug design, as they directly influence the drug’s effectiveness at its target location. This study concerns their p
Externí odkaz:
https://doaj.org/article/b2fd006461574070badfbfb3b006cb7d
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-12 (2024)
Abstract Temperature-responsive liquid chromatography (TRLC) offers a promising alternative to reversed-phase liquid chromatography (RPLC) for environmentally friendly analytical techniques by utilizing pure water as a mobile phase, eliminating the n
Externí odkaz:
https://doaj.org/article/5412e187d7654d8cb1ba35866e94a07f
Akademický článek
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Autor:
Zhu, Zhikang 1, Zhu, Chenyang 1, Tu, Yibo 1, Shao, Tianxiang 1, Wang, Yida 1, Liu, Weihong 1, Liu, Yiming 2, ∗, Zang, Yue 1, 3, ∗∗, Wei, Qingya 1, ∗∗∗, Yan, Wensheng 1, ∗∗∗∗
Publikováno v:
In Cell Reports Physical Science 18 December 2024 5(12)
Autor:
Gad, Michel a, ⁎, Khomami, Narjes Tayyebi Sabet b, Krieg, Ronald c, Schor, Jana d, e, Philippe, Allan b, Lechtenfeld, Oliver J. a
Publikováno v:
In Water Research 1 April 2025 273
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)
Abstract Nowadays, an efficient and robust virtual screening procedure is crucial in the drug discovery process, especially when performed on large and chemically diverse databases. Virtual screening methods, like molecular docking and classic QSAR m
Externí odkaz:
https://doaj.org/article/cfa82d8d4bce45e183295eb878a9aac0
Publikováno v:
Meitan xuebao, Vol 49, Iss 2, Pp 1098-1110 (2024)
A comprehensive understanding of the composition and physicochemical properties of coal-based liquids, such as coal tar or coal direct liquefaction oil, is conducive to the rapid development of multi-purpose, high-performance and high-value-added pro
Externí odkaz:
https://doaj.org/article/ae44913c0d3f4af1af081986393807b6
Autor:
Sunil Kumar, Ratul Bhowmik, Jong Min Oh, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Rasha Hamed Al‑Serwi, Hoon Kim, Bijo Mathew
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-20 (2024)
Abstract Monoamine oxidases (MAOs), specifically MAO-A and MAO-B, play important roles in the breakdown of monoamine neurotransmitters. Therefore, MAO inhibitors are crucial for treating various neurodegenerative disorders, including Parkinson's dise
Externí odkaz:
https://doaj.org/article/9e575b3ed40547a2878ec981ba070d6e
Publikováno v:
Heliyon, Vol 10, Iss 10, Pp e30913- (2024)
Many existing studies show that there exists a strong relationship between structures and characteristics of molecules. Topological indices are often used in modeling the properties of chemical compounds and biological activities in theoretical chemi
Externí odkaz:
https://doaj.org/article/1b753c1d1d5f492aa4ae635d269e6af0