Zobrazeno 1 - 10
of 985
pro vyhledávání: '"chEMBL"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-11 (2024)
Abstract Membrane permeability is an in vitro parameter that represents the apparent permeability (Papp) of a compound, and is a key absorption, distribution, metabolism, and excretion parameter in drug development. Although the Caco-2 cell lines are
Externí odkaz:
https://doaj.org/article/2bcbc21b9dbd471cbd991451510adb17
Autor:
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-8 (2023)
Abstract We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speaker
Externí odkaz:
https://doaj.org/article/c9a69d2acfea4f7f825f83006b877516
Akademický článek
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Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-20 (2021)
Abstract Background Computational methods support nowadays each stage of drug design campaigns. They assist not only in the process of identification of new active compounds towards particular biological target, but also help in the evaluation and op
Externí odkaz:
https://doaj.org/article/3f207c380c1b4fb3b01b4b62d3198d19
Akademický článek
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Autor:
Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine E. Forde-Thomas, Matthew Berriman, Karl F. Hoffmann
Publikováno v:
Pharmaceutics, Vol 15, Iss 5, p 1359 (2023)
Schistosomiasis is one of the most important neglected tropical diseases. Until an effective vaccine is registered for use, the cornerstone of schistosomiasis control remains chemotherapy with praziquantel. The sustainability of this strategy is at s
Externí odkaz:
https://doaj.org/article/45e27b46d0fb4961ac6c0c9f61f8ecce
Autor:
A. Patrícia Bento, Anne Hersey, Eloy Félix, Greg Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-16 (2020)
Abstract Background The ChEMBL database is one of a number of public databases that contain bioactivity data on small molecule compounds curated from diverse sources. Incoming compounds are typically not standardised according to consistent rules. In
Externí odkaz:
https://doaj.org/article/bbbf7ee22f154d9a97199854b9ea5039
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-17 (2020)
Abstract Affinity fingerprints report the activity of small molecules across a set of assays, and thus permit to gather information about the bioactivities of structurally dissimilar compounds, where models based on chemical structure alone are often
Externí odkaz:
https://doaj.org/article/9a5776365e674b99a340a79084e25e70
Autor:
Basappa Basappa, Lisha K. Poonacha, Zhang Xi, Divakar Vishwanath, Ji-Rui Yang, Omantheswara Nagaraja, Ananda Swamynayaka, Mahendra Madegowda, Arunachalam Chinnathambi, Sulaiman Ali Alharbi, Doddahosuru Mahadevappa Gurudatt, Vijay Pandey, Nanjundaswamy Shivananju, Kwang Seok Ahn, Gautam Sethi, Peter E. Lobie, Priya Babu Shubha
Publikováno v:
Biomedicines, Vol 11, Iss 1, p 172 (2023)
Small molecules are being used to inhibit cyclin dependent kinase (CDK) enzymes in cancer treatment. There is evidence that CDK is a drug-target for cancer therapy across many tumor types because it catalyzes the transfer of the terminal phosphate of
Externí odkaz:
https://doaj.org/article/6255aa71414e4e5cbb51b945dfc1b2dd
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
Given the abundant computational resources and the huge amount of data of compound–protein interactions (CPIs), constructing appropriate datasets for learning and evaluating prediction models for CPIs is not always easy. For this study, we have dev
Externí odkaz:
https://doaj.org/article/47b81522629145b78ac64ce9ab9ef074