, charge calculation, docking calculation and protein-ligand complex representation. Thus, the use of DockingServer allows the user to carry out highly efficient and robust docking calculations by integrating a number of popular software used in in silico chemistry into one comprehensive web service....
KRDS: a web server for evaluating drug resistance mutations in kinases by molecular dockingDrug resistance, Kinase, Docking, Ensemble, Point mutationKinases are major targets of anti-cancer therapies owing to their importance in signaling processes that regulate cell growth and proliferation. However, ...
KRDS: a web server for evaluating drug resistance mutations in kinases by molecular docking 来自 Springer 喜欢 0 阅读量: 23 作者:A Lee,S Hong,D Kim 摘要: Kinases are major targets of anti-cancer therapies owing to their importance in signaling processes that regulate cell growth and ...
Over the last years, the use of bioinformatics tools such as molecular docking has become an essential part of research focused at prediction of the of small molecules to their target proteins. DockingServer offers a web-based, easy to use interface that handles all aspects of molecular docking...
Before molecular docking analysis, the 3D ligand site web server determined the binding site coordinates. PyRx was then used to perform molecular docking analysis on ginger compounds and the target protein 4J14, with fluconazole and posaconazole serving as controls. Additional analysis was used...
(http://lipid.biocuckoo.org/webserver.php; ref.41). Only glycine residues at the second position of the full-length protein sequence (immediately downstream of the initial methionine) were considered as candidate myristoylated sites, since internal glycines can be myristoylated only if they are ...
Only peptides with de Average Local Confidences scores > 80% were selected to be further processed for molecular docking analysis. The Thermo Fisher Peptide analyzing tool server (available at https://www.thermofisher.com/us/en/home/life-science/protein-biology/peptides-proteins/custom-peptide-...
solved usingelectron microscopyto 3.3 Å resolution. The sequence-to-structure alignment was proposed using MAFFT v7.475[40]. The 3D models of the proteins were built with MODELLER[41]. A model quality assessment was carried out using the MolProbity web server[42]. Prior tomolecular docking, ...
Fig 1. Sequence alignment using CDD webserver represent His41and Cys145as highly conserved amino acids (denoted by #) in all coronaviruses and actively participated in cleavage of polyprotein of SARS-CoV2 into structural proteins. 3.2. Molecular docking analysis of control drugs with the Mproof...
(MOLBCH), as traditional Chinese Medicines, has been widely used for treating OA over thousands of years, but its molecular mechanism is still unclear. For this purpose, we adopted a comprehensive approach integrated network pharmacology and molecular docking to reveal the bioactive components and ...