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TheuseofintegratedinsilicosolutionsundertheICHM7guidelines|產(chǎn)品經(jīng)理科 |分子模擬、藥物設(shè)計和化學信培訓安?ICHM7M7軟件解決方案:Derek、SarahBestSolutionsforBest作3關(guān)我們致力于為中國生命科學研發(fā)機構(gòu)提供完整的科學信息解決2009年2月成立 技術(shù)服務及咨詢團隊 500客戶:制藥公司\生物技術(shù)公司\CRO\大學\我們提供以下藥物發(fā)現(xiàn)Drug分子模擬和藥物設(shè)信息
ADMET性質(zhì)預測先導化合物選擇優(yōu)基礎(chǔ)生物學組蛋白組生物通路網(wǎng)絡(luò)分我們提供數(shù)據(jù)分析服務 V 7DrugDiscovery
and
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結(jié)構(gòu)分析、設(shè)計模擬、ChemAxon化學信息學、化學結(jié)構(gòu) 、檢LhasaLimitedDerekNexus-ToxicityPredictionin lsandMeteorNexus-PredictstheMetabolicFateofChemicalsin ViticNexus-Chemically Zeneth- dChemicalDegradationSarahNexus-(Q)SARmethodologytopredictLhasaKnowledgeViticViticWhatdoesM7ControlofmutagenicimpuritiestolimitpotentialcarcinogenicriskHarmonisesguidelines–FDA,EMA,RecognisestheprimacyoftheAmesAppliesnewdrugexistingonesifchange
anticancer ClassTreatasnon-SameasClassTreatasnon-SameasAPItestednon-ClassControl<ClassControl<genericoradjustedTTCunknownknownknownClassControl<compound-specificAlertAlertnotinNomutagenicityClassControl<genericoradjustedTTCorrunnonostructuralalertorClassTreatasnon-FocussingontheidentificationEvaluatedrugsubstance,impurities,degradants,(metabolites),intermediates…Databases,in- 2xinsilico
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non-
Ames
GTIPurgeLimitaccordingtoTTCorpresentpurgeargumentGTIPurge
TreatasWhatisDerekToxicityPredictionUsesKnowledgeBaseMatchpartsofthequerystructure(toxicophores)toApplyReasoningtoAssessthelikelihoodforaGiveanoverallpredictionoftoxicityforselectedWhatCausesaMatchespartsofquerystructurewithalertsintheknowledgebaseAlertfiringdependsStructurefdbyEndpointooAlertfires!–alpha-
ketone-irritationoftheWhatisanAlertisasetofstructuralfeaturesinamolecule,thatmake thatthesubstancemayshowaparticularDerek2014.1.0KnowledgeCurrently,theCertifiedDerekKnowledgeBasehasalertsand9parentEndpointsthathavebeenupdatedChromosomeDamage(invitroandinSkinThissessionLhasaLimited WhatisDerek ImportingandProcessingaReadingandInterpretingtheDifferentTypesofPredictionsinDerekReportsandBatchLinkstoOtherLhasaLimitedHowtoGetIMPORTINGANDPROCESSINGEnteringaQueryThreeDrawingaStructureNexusincludestheLhasaStructureTypechemistryFile|TypeImportingaStructureFile|OpenProcessREADINGANDINTERPRETINGTHERESULTSCurrently,weknowtheAlertsfireinDerekbecausetoxicophoresintheprocessedstructuresmatchalertsintheknowledgebase.ReasoningconsidersevidenceoutlinedinasetoftoprovidealogicalReasoningrulesarepresentbecauseanAlertmightnotbeappropriateineverysituation.LikelihoodusibleDoubted(donotseebyImprobable(donotseebyImpossible(donotseeby
Thereareavarietyofin-builtreportdesignsthatareavailableinmultiplefileformatsReportFileSingleDataExport*.tsv,DataExportDataExportDerekTheimprovedreportingfunctionalityisnowacrossallNexusReportscanbecreatedinstandardfileformats*.sdf,*.pdfand*.html),whichsupportsubmissionandsharingofinformationin-TheDerekreportdesignisalsocustomisable,allowingyoutomoveanddeletecontentaswellasaddyourownBatchAllowstheusertoprocessmorethanonecompoundatUserselectsoutputtype(report,DerekNexusCanhavemultipleoutputCanbestoppedandBeforebatchprocessing,canselecttoincludenegativepredictionsornotDEREK可用于高通量篩Derek 制藥(Roche)中的使WhatisSarahStatisticalmodelforpredictionofModelisbaseduponpubliclyavailableUsescustommolecularfragmentationmethodologyandSOHNapproachDefinedAlevelofconfidencevalueisprovidedwitheachPredictionsareFeaturesofSarah
OneTwo
BenefitsofSarahFollowsanewstatisticalapproachtothepredictionoftoxicitythatcomplementstheapproachtakenbyDerekFacilitatesthe ysisofimpuritiesinpharmaceuticalsundertheproposedICHM7guidelines.HighlytransparentAids ysis,designedtosupportprocessbyintroducingaconfidenceWhattypeofdatawasusedtobuildtheHypotheses(mostspecific)(knowledgeh4h3HowSX
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HowSX QueryHowSX HowSX bestsupportingQueryImportingandProcessingaCompoundProcess2-SarahResult:PositiveResultConfidence70%ConfidenceConfidence/AccuracyExampleExampleExample1Alert1Alert(Sarah:1Hypothesis(Negative)withnorelatedExample3–ExpertExpertsystempredictsFiresAlert842forusiblemechanismStatisticalsystempredictsSinglehypothesisdoesn’tcovertheconcerningItisinside oftheConclusion–DerekfiresanalertwithcloselyrelatedSarahdoesnotcoverthetriazolineExampleExample4–DerekAlert027But–alertcommentarysuggeststhatchainalkylchloridesmaynotbeAmesExample4–SarahSarah:TwoHypotheses(Negative).CloselyrelatedexamplesareExample4–ExpertExpertsystempredictsAlertadvicesthatalkylCl’sareweakandthatthisislostwithlongerchain Specificallynotesthatn-butylClisAlertcoverslargepredictiveStatisticalsystempredicts oguesallConclusion–Over-ruletheexpertsystembaseduponAlertcommentsspecificallysupportthisExampleExampleSarah:only1Hypotheses(20%Example5–ExpertExpertsystempredictsQuerystructurecontainsmisclassifiedStatisticalsystemisweaklyRelatedexamplesarenegativeorcouldoperatethroughadifferentmechanismConclusion–WeakpositiveresultcanbeoverturnedonthebasisthatthereisnomechanisticreasonforthismoleculetobeExampleExampleSarah:2Hypotheses(100%Positive).QuerystructurejustmatchamestestExample6–ExpertExpertsystempredictsQuerystructurecontainsnomisclassifiedorunclassifiedfeaturesStatisticalsystemisstrong(100%)RelatedexamplejustmatchesthequeryConclusion–QuerystructureisjustintheAmespositiveE
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