Zobrazeno 1 - 10
of 2 014
pro vyhledávání: '"Protein–ligand docking"'
Autor:
Yiyu Hong, Junsu Ha, Jaemin Sim, Chae Jo Lim, Kwang-Seok Oh, Ramakrishnan Chandrasekaran, Bomin Kim, Jieun Choi, Junsu Ko, Woong-Hee Shin, Juyong Lee
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)
Abstract We introduce an advanced model for predicting protein–ligand interactions. Our approach combines the strengths of graph neural networks with physics-based scoring methods. Existing structure-based machine-learning models for protein–liga
Externí odkaz:
https://doaj.org/article/7e379bec9c5c44859c5da2655445f68a
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract Structure-based virtual screening (SBVS) is a crucial computational approach in drug discovery, but its performance is sensitive to structural variations. Kinases, which are major drug targets, exemplify this challenge due to active site con
Externí odkaz:
https://doaj.org/article/e7c8586721a4473a9c3eff8160c89e51
Autor:
Anthony M. Baudino, Harris F. Ciaccio, Michael J. Turski, Xavier A. Akins, Phoebus Sun Cao, Elisa Morales, Roger D. Sommer, Adam R. Johnson, Donald J. Wink, Kyle A. Grice, Kari L. Stone
Publikováno v:
Foundations, Vol 4, Iss 3, Pp 362-375 (2024)
Zinc is integral to diverse biological functions, acting catalytically, structurally, and supportively in essential enzyme cycles, despite its limited amounts in the body. Targeting zinc enzymes with potent drugs, such as Vorinostat, demonstrates the
Externí odkaz:
https://doaj.org/article/858b2f61f78e4bf4b6c49765069f8bc9
Publikováno v:
FEBS Open Bio, Vol 14, Iss 8, Pp 1291-1302 (2024)
Metal–tetrapyrrole cofactors are involved in multiple cellular functions, and chelatases are key enzymes for the biosynthesis of these cofactors. CfbA is an ancestral, homodimeric‐type class II chelatase which is able to use not only Ni2+ as a ph
Externí odkaz:
https://doaj.org/article/4f3fbea773474cb69a8c6bbd8336b8ba
Akademický článek
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Autor:
J.D. Marlin Leena, S. Stella Mary, P. Sangeetha, R. Girija, P. Manikandan, Saleem Javed, A. Manikandan, S. Muthu
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100532- (2024)
Several factors, including environment, behaviours, and heredity, influence the development of hypertension. The title compound dopamine D1 receptor agonist named (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol (4S4D4T) is one of
Externí odkaz:
https://doaj.org/article/74dbd1dc521c4c228580bcab11c1f280
Publikováno v:
Chemical Physics Impact, Vol 7, Iss , Pp 100262- (2023)
ABSTRACT: The optimized structure of, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose [2DMNCAG] known by its chemical name streptozotocin, is interpreted in the current theoretical work by vibrational assignments that were theoretically eva
Externí odkaz:
https://doaj.org/article/3839e99210964c8c892e8106c0b24a56
Publikováno v:
Entropy, Vol 26, Iss 5, p 397 (2024)
Protein–ligand docking plays a significant role in structure-based drug discovery. This methodology aims to estimate the binding mode and binding free energy between the drug-targeted protein and candidate chemical compounds, utilizing protein tert
Externí odkaz:
https://doaj.org/article/076aad97e61e42179ee47cf7c82c7a7e
Autor:
J. Manuel Quijano-Barraza, Gerardo Zúñiga, Claudia Cano-Ramírez, María Fernanda López, Gema L. Ramírez-Salinas, Moises Becerril
Publikováno v:
Frontiers in Molecular Biosciences, Vol 10 (2023)
Dendroctonus-bark beetles are natural components and key ecological agents of coniferous forests. They spend most of their lives under the bark, where they are exposed to highly toxic terpenes present in the oleoresin. Cytochrome P450 (CYP) is a mult
Externí odkaz:
https://doaj.org/article/611d0ed2b9b1444ba7659cb2b2e10333
Autor:
Sohee Kwon, Chaok Seok
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 1-10 (2023)
Structure prediction of protein–ligand complexes, called protein–ligand docking, is a critical computational technique that can be used to understand the underlying principle behind the protein functions at the atomic level and to design new mole
Externí odkaz:
https://doaj.org/article/3d8f5bd0e38d4635aebedf6fef116a26