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Journal of Computational Chemistry, ISSN 0192-8651, 01/2010, Volume 31, Issue 2, pp. 455 - 461
AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude... 
Computer-aided drug design | Virtual screening | Scoring function | Multithreading | AutoDock | Molecular docking | molecular docking | virtual screening | LIGAND DOCKING | scoring function | BINDING AFFINITIES | COMPLEXES | PDBBIND DATABASE | multithreading | computer-aided drug design | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2009, Volume 30, Issue 16, pp. 2785 - 2791
We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the... 
protein flexibility | covalent ligands | computer‐aided drug design | AutoDock | computational docking | FLEXIBLE LIGANDS | SUCCESSES | PROTEINS | computer-aided drug design | CHEMISTRY, MULTIDISCIPLINARY | Models, Molecular | Protein Binding | Ligands | Software | Proteins - metabolism
Journal Article
Journal of Theoretical Biology, ISSN 0022-5193, 11/2018, Volume 457, pp. 180 - 189
•Two algorithms (RDPSO and QPSO) are used to solve molecular docking problems.•A fast, exact hybrid algorithm (LRDPSO) specialized for docking highly flexible... 
Protein-ligand docking | Particle swarm optimisation | AutoDock software | Evolutionary computation | COMPLEX | AUTODOCK | MOLECULAR DOCKING | PYTHON | GENETIC ALGORITHM | BIOLOGY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CONVERGENCE | IMPROVES | Algorithms | Mathematical optimization | Analysis | Protein binding
Journal Article
Methods in Molecular Biology, ISSN 1064-3745, 2015, Volume 1263, pp. 243 - 250
Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This... 
PubChem | AutoDock | Computer-aided drug design | Virtual molecular screening | Open Babel | Molecular docking | Vina | Molecular Docking Simulation - methods | Computer-Aided Design | Small Molecule Libraries | Computer Simulation | Drug Design
Journal Article
Current Protocols in Bioinformatics, ISSN 1934-3396, 2008, Issue 24, p. 8.14.40
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 04/2016, Volume 87, Issue 4, pp. 618 - 625
Automated docking is one of the most important tools for structure‐based drug design that allows prediction of ligand binding poses and also provides an... 
hybrid scoring function | scoring | molecular docking | virtual screening | AutoDock Vina | AutoDock | CHEMISTRY, MEDICINAL | TEST SET | BIOCHEMISTRY & MOLECULAR BIOLOGY | CSAR BENCHMARK EXERCISE | Molecular Docking Simulation | Drug Design | Analysis | Protein binding
Journal Article
Thai Journal of Pharmaceutical Sciences, ISSN 0125-4685, 2016, Volume 40, Issue 1, pp. 21 - 25
Journal Article
Asian Journal of Pharmaceutical and Clinical Research, ISSN 0974-2441, 09/2017, Volume 10, Issue September, pp. 28 - 31
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2020, Volume 1203, p. 127444
The NMR WaterLOGSY and molecular docking methods were used to study the interaction of human serum albumin (HSA) with two drugs of different chemical... 
Autodock | Human serum albumin | Ceftriaxone | Rutin | WaterLOGSY | Molecular docking | DRUG | LIGAND-BINDING | CHEMISTRY, PHYSICAL | PRACTICAL ASPECTS
Journal Article
Industrial Crops & Products, ISSN 0926-6690, 01/2020, Volume 143, p. 111949
[Display omitted] •Chemical composition and functional activities of known essential oils.•Xanthine Oxidase bovine milk is more advantageous enzyme source in... 
Autodock vina | Xanthine oxidase | Inhibition | Essential oils | Gout | Molecular docking | Medicinal Chemistry | Chemical Sciences
Journal Article
Current Drug Discovery Technologies, ISSN 1570-1638, 10/2015, Volume 12, Issue 3, pp. 170 - 178
Journal Article
Methods in Molecular Biology, ISSN 1064-3745, 2019, Volume 1903, pp. 129 - 148
Drug repurposing is a powerful technique which has been recently employed in both industry and academia to discover and validate previously approved drugs for... 
PharmaGist | DisGeNET | AutoDock tools | ChemMine | CMAP | PLIP | ALOGPS | VigiAccess | Jaccard index
Journal Article
EXCLI JOURNAL, ISSN 1611-2156, 2013, Volume 12, pp. 831 - 857
Recently, bioinformatics has advanced to the level that it allows almost accurate prediction of molecular interactions that hold together a protein and a... 
non-bioinformaticians, AutoDock, drug discovery, enzyme-ligand interaction | BIOLOGY | computer aided docking, free offline docking
Journal Article
International journal of molecular sciences, ISSN 1661-6596, 10/2018, Volume 19, Issue 10, p. 3181
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 05/2010, Volume 24, Issue 5, pp. 417 - 422
Journal Article
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