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1、MolegroProductDatasheetMolegroVirtualDockerHighaccuracymoleculardockingMolegroVirtualDockerisanintegratedplatformforpredictingprotein-ligandinteractions.Ithandlesallaspectsoftheprocess,frompreparingthemoleculestodeterminingthepotentialbindingsiteofthetargetprotein,andpredictingthebindingmodeoft
2、heligand.MolegroVirtualDockeroffershigh-qualitydockingbasedonnoveloptimizationtechniquescombinedwithauserinterfaceexperiencefocusingonusabilityandproductivity.ThemainuserinterfaceofMolegroVirtualDocker.MolegroVirtualDockerOverviewHighdockingaccuracy:thedockingAdvancedvisualizationandanalysiseng
3、inehasbeenproventocorrectlytoolsareprovidedtoexamineligand-identifybindingmodeswithhighreceptorinteractionsandfine-tuneaccuracy(seenextpage).founddockingsolutions.VersatilefeaturesincludinginducedfitGridcomputing:distributethedockingdocking(sidechainflexibility),ligand-simulationsonmultiplecomp
4、utersbasedscreeningbasedonstructuralusingMolegroVirtualGrid.similarity,flexiblealignmentofsmallCross-platform:Windows,Mac,andmolecules,andregressionmodelLinux.buildingusingneuralnetsorMLR.BasicFeaturesImportandexportofindustrystandardBuilt-inraytracerformakinghigh-fileformats(PDB,Mol2,SDF).qual
5、ityimages.AutomatedpreparationofinputstructuresMultipledockingscoringfunctions.(assignhydrogens,charges,bondorders,Dockingsearchalgorithmsbasedonhybridization,protonationtemplates).state-of-the-artoptimizationalgorithms.Visualizationstyles(wireframe,ball-and-Consolecommandinterfacetoallowstick,
6、CPK,stick,cartoon,andsurfaces).foradvanceduserinteraction.AutomaticpredictionofpotentialbindingGUIwizardsandon-linehelp.sites(activesitefinding).BenchmarkResultsDockingProgramAccuracyMolegroVirtualDocker87,0%Glide81,8%1GOLD78.2%Surflex75.3%2FlexX57.9%Table1:Accuracyofselecteddockingprogramson77
7、complexes.See'MolDock:ANewTechniqueforHigh-AccuracyMolecularDocking':RenéThomsenandMikaelH.Christensen(J.Med.Chem.,2006,49(11),pp3315–3321)formoredetails.[1]Basedon55outofthe77complexes[2]Basedon76outofthe77complexesAdvancedFeatur
