Advances in High-Throughput Electron Density-Derived ：在高吞吐量电子密度衍生的进展

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1、MolecularInformaticsandMQSPRCurtBrenemanEastmanChemicalCompany,Kingsport,TNApril5,2011WISDOMDATAINFORMATIONUNDERSTANDINGKNOWLEDGETheKnowledgeDiscoveryProcessTheEvolutionofInformatics~4000BCExperiments,observations,recordsTheEvolutionofInformatics~4000BCExperiment~1700ADTheory

2、,formalism,publicationTheEvolutionofInformatics~4000BCExperiment~1700ADTheory~1950+Computation–firststepsTheEvolutionofInformatics~4000BCExperiment~1700ADTheory~1950+Computation~1970+SimulationTheEvolutionofInformatics&MQSPR~4000BCExperiment~1700ADTheory~1950+Computation~1970

3、+Simulation~1990+Cheminformatics&DataMiningTraditionalDomainofMQSPR…STRUCTUREPROPERTYMOLECULARDESCRIPTORREPRESENTATIONStatisticalorPatternRecognitionMethodsComputationalChemistryXPredictiveCheminformaticsWorkflowQuantitativeStructure-PropertyRelationships(MQSPR)Find"hidden"in

4、formationinchemicaldataRetrievestructureswithawell-definedpropertyrangefromadatabaseIdentifyofappropriatedescriptortypesforeachsituationAssessmodelapplicabilitydomainsValidatemodelingresultsQSPRPredictionofChemicalBehaviorDatasets,InformationandDescriptorsModelingandMiningMet

5、hodsValidationMethodsSTRUCTUREPROPERTYMOLECULARDESCRIPTORREPRESENTATIONStatisticalorPatternRecognitionMethodsComputationalChemistryXPredictiveCheminformaticsWorkflowDescriptors:Notjustfordrugdesignanymore…Weneedtolearnthefundamentallanguageofchemistry…“Therearejusttoomanydesc

6、riptorsoutthere…”(Anonymous)FeatureSelectionMaybehazardoustoyourmodel……useatyourownrisk!Whatis“MolecularStructure”?MolecularStructuresModelActivityAAACCTCATAGGAAGCATACCAGGAATTACATCA…RepresentingMolecularStructureDescriptorsModelActivityMolecularStructuresStructuralDescriptors

7、PhysiochemicalDescriptorsTopologicalDescriptorsGeometricalDescriptorsConstitutionalDescriptorsElectrostaticDescriptorsQuantum-chemicalDescriptorsThermodynamicDescriptorsDescriptors:CharacterizingMoleculesDescriptors:CharacterizingMoleculesNoparticularclassofdescriptorsaddress

8、allproblemsMaybechosentobeproblemspecificMaybechosentobemethodspecif