S-GC-05-A 合同协议审批流程单

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1、BACKGROUNDAVIRTUALSPACEODYSSEYCathO’DriscollOneofthemaingoalsindrugdiscoveryistoidentifyanddevelopnewligandswithhighbindingaffinitytowardsaproteintarget.Today,thereisincreasedrelianceoncomputer-basedtoolstovisualizemoleculesandproteinsinthree-dimensionalspace.Thesehelpselectmoleculesfromtheva

2、stexpanseofchemicalspaceandaidoptimizationofcompoundsofinterestintodrugs.“Officialdesignsareaggressivelyneuter/ThePuritanchurnoutasmanycompoundsaspossibleintheworkofaneyelesscomputer,”lamentedthepoetSirsearchforleads,hopingthatthegreaterthenumberofJohnBetjemanaboutnewdesignsforthecityofBath.c

3、ompounds,thegreaterthechanceoffindingathera-Betjemanechoedthefearsofmanythatcomputer-peuticallyvaluablemolecule.Butthefactthatthisbaseddesignswerebringinguniformnothingnesstoapproachhasnotresultedinmorecompoundsemerg-living.Butinthecaseofdrugdevelopment,thisingfromthedrugpipelinehasmeantthatc

4、ompaniescouldn’tbefurtherfromthetruth.arealsolookingatusing‘smart’approachesthatcanComputersallowtheinteractionofligandsandselectcandidatemoleculesfortestingandidentifytargetstobevisualizedinthree-dimensionalspace,compoundsthathavethedesiredbiologicalactivity.helpingresearcherstoidentifycompo

5、unds,andtotweakandscreenforcompoundsthathaveagreaterVirtualrealitychanceofmakingitthroughthedrugpipeline.VirtualmethodsthatcanaidinthepredictionofsuchIdentificationofaligandforatargetproteinisjustcompoundsfromlibraries—withoutthetimeandthefirststepinthedrugdiscoveryprocess(FIG.1).effortofsynt

6、hesizingandtestingthem—arebecom-Transformingtheseligandsintoactivecompoundsingincreasinglypopular.Mostvirtualscreeningwithnon-promiscuous-bindingbehaviour,knownasapproachesdependontheapplicationofdescriptorshits,andthenrefiningthemintoastructureorseriesofmolecularstructureandproperties,suchas

7、molec-ofstructureswithrelevantbiologicalanddrug-likeularmass,numberofaromaticbondsandsolvent-activity,knownasleads,arekeystartingpointsforaccessiblesurfacearea.drugdiscoveryprogrammes.Insimpleterms,virtualscreeningcanbedividedThechoiceofanina