title: [DockingServer: molecular docking calculations online].
abstract: 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 binding of small molecules to their target proteins. DockingServer offers a web-based, easy to use interface that handles all aspects of molecular docking from ligand and pro-tein set-up through results representation integrating a number of software frequently used in computational chemistry. While its user friendly interface enables docking calculation and results evaluation carried out by researchers coming from all fields of biochemistry, DockingServer also provides full control on the setting of specific parameters of ligand and protein set up and docking calculations for more advanced users. The application can be used for docking and analysis of single ligands as well as for high throughput docking of ligand libraries to target proteins. The use of "DockingServer" is illustrated by the formation of acetaminophene (paracetamol)-CYP2E1 complex.
authors.affiliation: Virtua Drug Kft., Csalogány utca 4c, Budapest H-1015.
authors.forename: Eszter
authors.initials: E
authors.lastname: Hazai
authors.forename: Sándor
authors.initials: S
authors.lastname: Kovács
authors.forename: László
authors.initials: L
authors.lastname: Demkó
authors.forename: Zsolt
authors.initials: Z
authors.lastname: Bikádi
mesh_terms: D000082:Acetaminophen / Q000737:chemistry; D019295:Computational Biology / Q000379:methods* / Q000639:trends; D019392:Cytochrome P-450 CYP2E1 / Q000737:chemistry; D008024:Ligands; D008958:Models, Molecular; D009862:Online Systems; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry
chemical_list: D008024:Ligands; D011506:Proteins; D000082:Acetaminophen; D019392:Cytochrome P-450 CYP2E1