药物化学合成研究.docx
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药物化学合成研究.docx
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药物化学合成研究
Currenttrendsinantimicrobialagentresearch:
chemo-andbioinformaticsapproaches ReviewArticle
DrugDiscoveryToday
Databasesandchemo-andbioinformaticstoolsthatcontaingenomic,proteomicandfunctionalinformationhavebecomeindispensableforantimicrobialdrugresearch.Thecombinationofchemoinformaticstools,bioinformaticstoolsandrelationaldatabasesprovidesmeansofanalyzing,linkingandcomparingonlinesearchresults.Thedevelopmentofcomputationaltoolsfeedsonadiversityofdisciplines,includingmathematics,statistics,computerscience,informationtechnologyandmolecularbiology.Thecomputationalapproachtoantimicrobialagentdiscoveryanddesignencompassesgenomics,molecularsimulationanddynamics,moleculardocking,structuraland/orfunctionalclassprediction,andquantitativestructure–activityrelationships.Thisarticlereviewsprogressinthedevelopmentofcomputationalmethods,toolsanddatabasesusedfororganizingandextractingbiologicalmeaningfromantimicrobialresearch.
ArticleOutline
Introduction
Bioinformaticsdatabasesandresourcesforantimicrobialsresearch
Bioinformaticsanalysistoolsandmethodsforantimicrobialresearch
Programs
Genomicsandtargetdiscovery
Structure-baseddrugdesignmethods
QSARmethods
Artificialneuralnetworks
Fuzzylogicmodeling
Molecularsimulationsanddynamics
Concludingremarks
Acknowledgements
Designverificationandvalidationinproductlifecycle OriginalResearchArticle
CIRPAnnals-ManufacturingTechnology
Theverificationandvalidationofengineeringdesignsareofprimaryimportanceastheydirectlyinfluenceproductionperformanceandultimatelydefineproductfunctionalityandcustomerperception.Researchinaspectsofverificationandvalidationiswidelyspreadrangingfromtoolsemployedduringthedigitaldesignphase,tomethodsdeployedforprototypeverificationandvalidation.Thispaperreviewsthestandarddefinitionsofverificationandvalidationinthecontextofengineeringdesignandprogressestoprovideacoherentanalysisandclassificationoftheseactivitiesfrompreliminarydesign,todesigninthedigitaldomainandthephysicalverificationandvalidationofproductsandprocesses.Thescopeofthepaperincludesaspectsofsystemdesignanddemonstrateshowcomplexproductsarevalidatedinthecontextoftheirlifecycle.Industrialrequirementsarehighlightedandresearchtrendsandprioritiesidentified.
ArticleOutline
1.Introduction
2.Motivation,scopeanddefinitionsofverificationandvalidationmethodsandtechnologies
2.1.Motivation
2.2.Scopeofthekeynotepaper
2.2.1.Aframeworkfordesignverificationandvalidation
2.2.2.Keynotescope
2.3.Definitionsofverificationandvalidation
3.Internationalstandardsrelatedtoproductandprocessdesigninthelifecycleperspective
3.1.Standardsforrepresentingproductinformation
3.2.Standardsforrepresentingmanufacturingprocesses
3.3.Standardsforrepresentingmanufacturingresources
3.4.Standardsforpreservingdesignverificationknowledge
4.Verificationandvalidationintheearlystagesofdesign–captureintentandconfirmrequirements
4.1.Productideavalidationandmarketanalysis
4.2.Qualityfunctiondeployment
4.3.Functionaldecompositionandflowanalysis
4.4.Theuseofkeycharacteristicsinearlydesign
4.5.DesignforX
5.Designverificationandvalidationinthedigitalenvironment
5.1.Digitalmock-up
5.2.Toleranceanalysisandoptimisation
5.2.1.Modellingassemblytolerances
5.2.2.Digitaltolerancingmethodsandtoleranceoptimisation
5.3.FeaturesformachiningCAD/CAM/CAPPverification
5.4.Virtualassemblymodellingandsimulation
5.4.1.Digitaltoolingandfixturingforassembly
5.4.2.Stream-of-variationmodellinganddesignsynthesis
5.5.Digitalmeasurementmodellingandplanning
5.5.1.Measurementandinspectionplanningtechniques
5.5.2.Metrologyprocessmodellingforverificationplanning
5.5.3.Measurementandinspectionequipmentselection
5.6.Computationalandvirtualmethodsforfunctionalproductverificationandoptimisation
5.6.1.Structuralfunctionverificationandfiniteelementsanalysis
5.6.2.Designfunctionverificationusingcomputationalfluiddynamics
6.Physicalproductandprocessverificationandvalidation
6.1.Productdesign–physicalverificationandvalidation
6.1.1.Dimensionalandshapeverificationandvalidation
6.1.2.Designstructuremappingandhiddenfeatures
6.1.3.Measurementequipmentdeployment
6.2.Producttestingandvalidation
6.2.1.Mechanicaldesigntesting
6.2.2.Flowrelatedphysicalverificationandvalidation
6.3.Physicalprocessverificationandvalidation
6.3.1.StatisticalprocesscontrolandTaguchi'srobustdesign
6.3.2.Sixsigmaandrootcauseanalysis
6.4.Enablingverificationtechnologies
7.Verificationofsystemsandnetworks
7.1.Discreteeventmodellingandsimulation
7.2.RFIDmethodsfortheverificationofproductionlogistics
7.2.1.Managinginformationlossinproductmanufacture
8.Methodsforthelifecycleverificationofcomplexproducts
8.1.Enablingtechnologiesandstandardsforproductlifecyclemanagement
8.2.Verificationandvalidationofcomplexproductsinthecontextofthelifecycle
9.Keyfuturerequirementsandtrends
9.1.PLMandinternationalstandards
9.2.GD&Tandmeasurementuncertainty
9.3.Verificationmodellingandplanning
9.4.Earlydesignverificationinthedigitaldomain
10.Concludingcomments
Acknowledgements
References
Currentdevelopmentsofcomputer-aideddrugdesign ReviewArticle
JournaloftheTaiwanInstituteofChemicalEngineers
Thecontinuousadvancementinmolecularbiologyandinformationtechnologyaidedthedevelopmentofarichmolecularsimulationrepertoirethatcanbeappliedinsystembiology,proteomics,molecularbiology,bioinformatics,andmaterialsscience.Weattempttointroducethelatestdevelopmentsindrugdesignbasedoncomputationaltechniques,includingproteinstructuremodeling,docking,bindingsiteprediction,quantitativestructure–activityrelationship(QSAR),andmoleculardynamicssimulation.Furthermore,abriefdiscussiononcurrentdockingissues,includingaccuracyofproteinstructureandprotein–ligandinteraction,isalsoincluded.Weightequationandrulesandanewconceptonflexibilityarealsodescribedhereaspossiblesolutionfortheseissues.
ArticleOutline
1.Introduction
2.Structure-baseddrugdesign
2.1.Proteinstructuredetermination
2.1.1.Homologymodeling
2.1.2.Foldingrecognition
2.1.3.Abinitioproteinmodeling
2.1.4.Hotspotprediction
2.2.Docking
2.2.1.Autodock
2.2.2.CDOCKER
2.2.3.Flexibledocking
2.2.4.LigandFit
2.2.5.Transmembraneproteinmodeling
2.3.Bindingfreeenergy
2.4.Flexibilityofprotein–ligandcomplex
2.5.Denovoevolution
3.Ligand-baseddrugdesign
3.1.Quantitativestructure–activityrelationship(QSAR)
3.1.1.CoMFA
3.1.2.CoMSIA
4.Moleculardynamicssimulations
5.Samplecoursesyllabuses
6.Conclusion
Acknowledgements
References
ICAS-PAT:
Asoftwarefordesign,analysisandvalidationofPATsystems OriginalResearchArticle
Computers&ChemicalEngineering
Inchemicalsbasedproductmanufacturing,asinpharmaceutical,foodandagrochemicalindustries,efficientandconsistentprocessmonitoringandanalysissystems(PATsystems)haveaveryimportantrole.ThesePATsystemsensurethatthechemicalsbasedproductismanufacturedwiththespecifiedendproductqualities.Inanearlierarticle,Singhetal.[Singh,R.,Gernaey,K.V.,Gani,R.(2009).Model-basedcomputer-aidedframeworkfordesignofprocessmonitoringandanalysissystems.Computers&ChemicalEngineering,33,22–42]proposedtheuseofasystematicmodelanddatabasedmethodologytodesignappropriatePATsystems.Thismethodologyhasnowbeenimplementedintoasystematiccomputer-aidedframeworktodevelopasoftware(ICAS-PAT)fordesign,validationandanalysisofPATsystems.TwosupportingtoolsneededbyICAS-PAThavealsobeendeveloped:
aknowledgebase(consistingofprocessknowledgeaswellasknowledgeonmeasurementmethodsandtools)andagenericmodellibrary(consistingofprocessoperationalmodels).Throughatabletmanufacturingprocessexample,theapplicationofICAS-PATisillustrated,highlightingaswell,themainfeaturesofthesoftware.
ArticleOutline
Nomenclature
1.Introduction
2.Extendeddesignframework
2.1.Generalsupportingtools
2.1.1.Generalknowledgebase
2.1.1.1.Firstsectionoftheknowledgebase
2.1.1.2.Secondsectionoftheknowledgebase
2.1.1.3.Extensionoftheknowledgebase
2.1.2.Generalmodellibrary
2.2.Userspecificsupportingtools
2.3.Problemspecificsupportingtools
2.3.1.Problemspecificknowledgebase
2.3.2.Problemspecificmodellibrary
3.Softwareoverview
3.1.DesignofPATsystems—problemspecificinterface
3.2.Additionalfeaturesofthesoftware
3.2.1.Opensolvedexample
3.2.2.Findapplicationsofmonitoringtools
3.2.3.Retrievetheknowledge/data
4.Casestudy:
tabletmanufacturingprocess
4.1.Processdescription
4.2.Processmodels
4.2.1.Mixingprocessmodel
4.2.2.Millingprocessmodel
4.2.3.Granulationprocessmodel
4.2.4.Storagetankmodel
4.2.5.Tabletpressingprocessmodel
4.2.6.Tabletcoatingprocessmodel
4.3.Designoftheprocessmonitoringandanalysissystem
4.3.1.Productpropertyspecifications(step1)
4.3.2.Processspecifications(step2)
4.3.3.Processanalysis(step3)
4.3.4.Sensitivityanalysis(step4)
4.3.5.Interdependencyanalysis(step5)
4.3.6.Performanceanalysisofmonitoringtools(step6)
4.3.7.Proposedprocessmonitoringandanalysissystem(step7)
4.3.8.Model-basedvalidation(step8)
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