Results 41 to 50 of about 234,296 (253)
PARADOCKS – a framework for molecular docking [PDF]
Journal of Cheminformatics, 2011 The prediction of possible binding geometries as well as ranking of putative protein-ligand complexes according their binding affinities is the intention of so called molecular docking approaches. To evaluate complexes against each other, scoring functions are required. In recent years knowledge-based scoring functions have been evolved.
Martin Pippel +2 more
openaire +3 more sources
Ligand solvation in molecular docking [PDF]
Proteins: Structure, Function, and Genetics, 1999 Solvation plays an important role in ligand-protein association and has a strong impact on comparisons of binding energies for dissimilar molecules. When databases of such molecules are screened for complementarity to receptors of known structure, as often occurs in structure-based inhibitor discovery, failure to consider ligand solvation often leads ...
B K, Shoichet, A R, Leach, I D, Kuntz
openaire +2 more sources
Chemistry Journal of Moldova: General, Industrial and Ecological ChemistryIn this study, it was investigated by molecular docking, the interaction of fourteen natural compounds (artemisinin, bilobalide, bilobetin, chelerythrine, chelidonin, epicatechin, gelsemic acid, ginkgolide A, isosilybin, silicristin, silybin, taraxacin ...
Daniel Cord +4 more
doaj +1 more source
Structure‐forward targeting of claudins with synthetic binders
FEBS Letters, EarlyView.Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley +1 more source
Software for molecular docking: a review [PDF]
Biophysical Reviews, 2017 Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery.
Nataraj S, Pagadala +2 more
openaire +2 more sources
The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation
FEBS Letters, EarlyView.Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge +6 more
wiley +1 more source
Drug Design, Development and Therapy, 2020 Hassan Dana, 1, 2,* Ghanbar Mahmoodi Chalbatani, 1,* Elahe Gharagouzloo, 1 Seyed Rouhollah Miri, 1 Fereidoon Memari, 1 Reza Rasoolzadeh, 3 Mohammad Reza Zinatizadeh, 3 Peyman Kheirandish Zarandi, 3 Vahid Marmari 2 1Cancer Research Center, Cancer ...
Dana H +8 more
doaj
Computational strategies for PROTAC drug discovery
Acta Materia Medica, 2023 Proteolysis-targeting chimeras (PROTACs), a novel targeted protein degradation technology for potential clinical drug discovery, is composed of a protein-targeting ligand covalently linked to an E3 ligase ligand.
Jia Wu, Wanhe Wang, Chung-Hang Leung
doaj +1 more source
Molecular docking with Gaussian Boson Sampling [PDF]
Science Advances, 2020 Photonic quantum devices called Gaussian Boson Samplers can be programmed to predict molecular docking configurations.
Leonardo Banchi +4 more
openaire +4 more sources
FEBS Letters, EarlyView.Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise +5 more
wiley +1 more source