Results 41 to 50 of about 697,276 (400)
Frontiers in Bioengineering and Biotechnology, 2021 Molecular docking studies of quinoline and 2-chloroquinoline substrates at the active site of toluene dioxygenase (TDO), were conducted using Autodock Vina, to identify novel edge-to-face interactions and to rationalize the observed stereoselective cis ...
Derek R. Boyd +6 more
doaj +1 more source
Deep Learning Model of Dock by Dock Process Significantly Accelerate the Process of Docking-based Virtual Screening [PDF]
arXiv, 2021 Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental screening, shorten the research period and save the research cost.
arxiv
Berkala Kedokteran, 2021 : Gluthathione s-transferases (GSTs) play an important role against carcinogens, therapeutic drugs, and various types of cellular oxidative damage.
Samsul Hadi
doaj +1 more source
Docking Study for New 7-Aminocephalosporinic Acid Derivatives as Potential Inhibitors for β-Lactamases [PDF]
المجلة العراقية للصيدلة, 2023 Background: Antibiotics with β-Lactam rings (β-Lactams), since they were discovered, have enhanced the typical treatment for bacterial infections.
Ahmed A. Saleh, Ahmed A. J. Mahmood
doaj +1 more source
CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site [PDF]
Nucleic Acids Research, 43 (W1): W419-W424, 2015, 2015 Protein-peptide interactions play a key role in cell functions. Their structural characterization, though challenging, is important for the discovery of new drugs. The CABS-dock web server provides an interface for modeling protein-peptide interactions using a highly efficient protocol for the flexible docking of peptides to proteins.
arxiv +1 more source
Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study
Journal of Indian Society of Periodontology, 2022 As the beginning of the COVID-19 pandemic, numerous attempts have been made to identify specific antiviral mouth rinses which may help reduce the salivary viral load of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2).
Vishakha Grover +3 more
doaj +1 more source
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods [PDF]
arXiv, 2023 Molecular docking is a structure-based computational drug design technique for predicting the interaction between a small molecule (ligand) and a macromolecule (receptor). Over the past three decades various docking software programs have been developed, mostly for drug-like molecules.
arxiv
Performance and Its Limits in Rigid Body Protein-Protein Docking.
Structure, 2020 The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions of complex conformations and thus revolutionized protein-protein docking.
Israel T. Desta +4 more
semanticscholar +1 more source
Molecules, 2014 Several ligands can bind to the non-canonical G-quadruplex DNA structures thereby stabilizing them. These molecules can act as effective anticancer agents by stabilizing the telomeric regions of DNA or by regulating oncogene expression.
Roberta Rocca +8 more
doaj +1 more source
Biomedical and Biotechnology Research Journal, 2022 Background: The widespread usage of synthetic chemical drugs often contributes to the development of drug resistance in the clinical pathogens along with hazardous side effects in the human side.
Ganesh Kumar Selvaraj +4 more
doaj +1 more source