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dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules
(Elsevier Science Inc., 2021-12-15)
The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, ...
High-Throughput Docking Using Quantum Mechanical Scoring
(Frontiers Media, 2020-04)
Today high-throughput docking is one of the most commonly used computational tools in drug lead discovery. While there has been an impressive methodological improvement in docking accuracy, docking scoring still remains ...
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
(Nature Publishing Group, 2019-03)
Consensus-scoring methods are commonly used with molecular docking in virtual screening campaigns to filter potential ligands for a protein target. Traditional consensus methods combine results from different docking ...
An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes
(Oxford University Press, 2018-11)
Unraveling the structure of lectin-carbohydrate complexes is vital for understanding key biological recognition processes and development of glycomimetic drugs. Molecular Docking application to predict them is challenging ...
Current trends in molecular modeling methods applied to the study of cyclodextrin complexes
(Springer, 2018-02)
In this review the authors present an overview of different molecular modeling campaigns dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with applicability to diverse biomedical and ...
Solvent structure improves docking prediction in lectin-carbohydrate complexes
(Oxford University Press, 2013-02)
Recognition and complex formation between proteins and carbohydrates is a key issue in many important biological processes. Determination of the three-dimensional structure of such complexes is thus most relevant, but ...
Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants
(Elsevier, 2020-08)
Gray water constitutes an important fraction of total wastewater. Some of the most problematic compounds in gray water are the anionic surfactants used as an ingredient for domestic and industrial soaps and detergents. The ...
Mapping the neurosteroid binding sites on glycine receptors
(Pergamon-Elsevier Science Ltd, 2019-09)
Glycine is a major inhibitory neurotransmitter in the CNS, where it modulates both sensory and motor transduction throughout its binding to glycine receptors (GlyRs), pentameric chloride channels that share structural and ...
Synthesis and characterization of novel copper(II)-sunitinib complex: Molecular docking, DFT studies, Hirshfeld analysis and cytotoxicity studies
(MDPI, 2021-12)
The main goal of this work was to report the synthesis, characterization, and cytotoxicity study of a novel copper(II)-sunitinib complex, CuSun. It has been synthesized and characterized in solid state and in solution by ...
Spectroscopic characterization and docking studies of ZnO nanoparticle modified with BSA
(Elsevier Science, 2017-08)
Nanoparticles (NP) into a biological environment are an interesting topic for diagnosis and therapy in applications for medicine or environment and the knowledge about this interaction is important from the perspective of ...