Zobrazeno 1 - 10
of 3 806
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
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
Autor:
Suprapto Suprapto
Publikováno v:
South African Journal of Chemical Engineering, Vol 47, Iss , Pp 123-135 (2024)
Quantitative Structure-Activity Relationship (QSAR) is a powerful tool for investigating the correlation between the chemical and biological properties of molecules. It employs mathematical and statistical modeling techniques that focus on molecular
Externí odkaz:
https://doaj.org/article/d469d644664c4cabb98592fab14a271c
Autor:
Siyuan Li, Yuting Shen, Meng Gao, Huatai Song, Zhanpeng Ge, Qiuyue Zhang, Jiaping Xu, Yu Wang, Hongwen Sun
Publikováno v:
Toxics, Vol 12, Iss 10, p 737 (2024)
To predict the behavior of aromatic contaminants (ACs) in complex soil–plant systems, this study developed machine learning (ML) models to estimate the root concentration factor (RCF) of both traditional (e.g., polycyclic aromatic hydrocarbons, pol
Externí odkaz:
https://doaj.org/article/bc7bfafc85ae41ebb59a596e8755d953
Autor:
Milica Aćimović, Biljana Lončar, Marina Todosijević, Stefan Lekić, Tamara Erceg, Milada Pezo, Lato Pezo
Publikováno v:
Horticulturae, Vol 10, Iss 10, p 1116 (2024)
The present study investigated the volatile constituents of Cymbopogon citratus (lemongrass) grown in a greenhouse environment in Serbia, marking the first commercial cultivation of the plant for essential oil production in the region. The essential
Externí odkaz:
https://doaj.org/article/e00e99e17efb44f794cf096a0620ff83
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