Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Interaction fingerprint"'
Autor:
Gregory L. Szwabowski, Makenzie Griffing, Elijah J. Mugabe, Daniel O’Malley, Lindsey N. Baker, Daniel L. Baker, Abby L. Parrill
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 13, p 6876 (2024)
G protein-coupled receptor (GPCR) transmembrane protein family members play essential roles in physiology. Numerous pharmaceuticals target GPCRs, and many drug discovery programs utilize virtual screening (VS) against GPCR targets. Improvements in th
Externí odkaz:
https://doaj.org/article/9c6b8d86593f489aa2b0577251abde84
Autor:
Mahmoud A. El Hassab, Wagdy M. Eldehna, Sara T. Al-Rashood, Amal Alharbi, Razan O. Eskandrani, Hamad M. Alkahtani, Eslam B. Elkaeed, Sahar M. Abou-Seri
Publikováno v:
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 37, Iss 1, Pp 563-572 (2022)
On account of its crucial role in the virus life cycle, SARS-COV-2 NSP13 helicase enzyme was exploited as a promising target to identify a novel potential inhibitor using multi-stage structure-based drug discovery approaches. Firstly, a 3D pharmacoph
Externí odkaz:
https://doaj.org/article/dfc6cfd0c7e74656b4564f0943aef227
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 20, Iss , Pp 3734-3754 (2022)
Protein seldom performs biological activities in isolation. Understanding the protein–protein interactions’ physical rewiring in response to pathological conditions or pathogen infection can help advance our comprehension of disease etiology, pro
Externí odkaz:
https://doaj.org/article/41d78c145d6641bfb27be1b7960ac5e6
Autor:
Cédric Bouysset, Sébastien Fiorucci
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-9 (2021)
Abstract Interaction fingerprints are vector representations that summarize the three-dimensional nature of interactions in molecular complexes, typically formed between a protein and a ligand. This kind of encoding has found many applications in dru
Externí odkaz:
https://doaj.org/article/b80815d56a404d318b8aa6f615e5059f
Akademický článek
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Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-12 (2021)
Abstract Target prediction is a crucial step in modern drug discovery. However, existing experimental approaches to target prediction are time-consuming and costly. Here, we introduce LigTMap, an online server with a fully automated workflow that can
Externí odkaz:
https://doaj.org/article/105a9349eed14f38a17500dafdfd90aa
Publikováno v:
Frontiers in Molecular Biosciences, Vol 9 (2022)
In the last 20 years, fragment-based drug discovery (FBDD) has become a popular and consolidated approach within the drug discovery pipeline, due to its ability to bring several drug candidates to clinical trials, some of them even being approved and
Externí odkaz:
https://doaj.org/article/6a13a7ba7e2f4408bc148df1655a8e28
Autor:
Surendra Kumar, Mi-hyun Kim
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-17 (2021)
Abstract In drug discovery, rapid and accurate prediction of protein–ligand binding affinities is a pivotal task for lead optimization with acceptable on-target potency as well as pharmacological efficacy. Furthermore, researchers hope for a high c
Externí odkaz:
https://doaj.org/article/8a8c236d14d4495eb0b099d2ceb778c1
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 6291-6300 (2021)
Binding affinity prediction (BAP) using protein–ligand complex structures is crucial to computer-aided drug design, but remains a challenging problem. To achieve efficient and accurate BAP, machine-learning scoring functions (SFs) based on a wide r
Externí odkaz:
https://doaj.org/article/0eb163c916dc4917b73286811f8c9bd6
Akademický článek
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