Zobrazeno 1 - 10
of 242
pro vyhledávání: '"Matched molecular pairs"'
Publikováno v:
Big Data Mining and Analytics, Vol 7, Iss 1, Pp 142-155 (2024)
Generating novel molecules to satisfy specific properties is a challenging task in modern drug discovery, which requires the optimization of a specific objective based on satisfying chemical rules. Herein, we aim to optimize the properties of a speci
Externí odkaz:
https://doaj.org/article/d8b0e9f8a84f4fd4aa2e1221577e300a
Autor:
Priyanka Samanta, Robert J. Doerksen
Publikováno v:
Applied Sciences, Vol 14, Iss 20, p 9496 (2024)
Urinary tract infections (UTIs) affect nearly 50% of women in their lifetime. Uropathogenic Escherichia coli (UPEC) expresses F9/Fml pili tipped with the protein FmlH that specifically bind to terminal galactoside and galactosaminoside units in glyco
Externí odkaz:
https://doaj.org/article/56b62acf26a74685bba07b291b3101fe
Autor:
Chaofeng Lou, Hongbin Yang, Hua Deng, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)
Abstract Chemical mutagenicity is a serious issue that needs to be addressed in early drug discovery. Over a long period of time, medicinal chemists have manually summarized a series of empirical rules for the optimization of chemical mutagenicity. H
Externí odkaz:
https://doaj.org/article/ab66073423da40079716e4a89cc25c52
Autor:
Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-14 (2022)
Abstract Molecular optimization aims to improve the drug profile of a starting molecule. It is a fundamental problem in drug discovery but challenging due to (i) the requirement of simultaneous optimization of multiple properties and (ii) the large c
Externí odkaz:
https://doaj.org/article/305c5561153a4e0a8b809bbb8268b7d8
Akademický článek
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Autor:
Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-17 (2021)
Abstract A main challenge in drug discovery is finding molecules with a desirable balance of multiple properties. Here, we focus on the task of molecular optimization, where the goal is to optimize a given starting molecule towards desirable properti
Externí odkaz:
https://doaj.org/article/563e14a2ef3a4c6c999213e40155f5e6
Autor:
Pavel Polishchuk
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-18 (2020)
Abstract Structure generators are widely used in de novo design studies and their performance substantially influences an outcome. Approaches based on the deep learning models and conventional atom-based approaches may result in invalid structures an
Externí odkaz:
https://doaj.org/article/1e24acc32749421199ddaff2b05d274d
Autor:
Pranav Shah, Vishal B. Siramshetty, Alexey V. Zakharov, Noel T. Southall, Xin Xu, Dac-Trung Nguyen
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-14 (2020)
Abstract Over the last few decades, chemists have become skilled at designing compounds that avoid cytochrome P (CYP) 450 mediated metabolism. Typical screening assays are performed in liver microsomal fractions and it is possible to overlook the con
Externí odkaz:
https://doaj.org/article/1625cd47c9774f6a95d3d18250ef445d
Akademický článek
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Akademický článek
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