reaxys

May18,2020Reaxys–astructurebasedsearchandretrievalchemistryinformationsystemElsevier2Agenda1.AboutReaxysConceptofdesignCoverageWhoisitforCommunity’sresponse2.UsingReaxysto…Findproperties,reactions,patentinformation,citations…PlanasyntheticschemeCreateyourownreport,libraryofcompounds…3.Demonstration•Isitnovel?Patented?•Whatareitsphysicalcharacteristics(weight,meltingpoint,etc)?2.Whatdoesitdo?•Isitareagent?Solvent?•Whatisitsbioactivity?Pharmacology?•Isittoxic?3.HowcanImakeit?•HowcanIchangeit?•HowcanImakeitbetter?41.1-ConceptofDesignWheredoyougotofindanswers?55InformationExplosionHowdoInavigatethroughthisefficiently?HowdoIfilterfactualfromspeculativedata?66InformationexplosionHowmuchtimewillittaketofilterthroughallthesetofindtherelevantinformation?71.1-ConceptofDesignReaxysisanextensiverepositoryofexperimentallyvalidatedstructural,chemical,andphysicaldataDesignedaroundchemistsworkflowstoimproveefficiency;Simpleweb-basedinterfacemakesiteasytoworkwith,andeasilyaccessible;Functionalitythatallowchemiststoqueryandfilterbypropertydata,designtheoptimumsynthesisroute,andviewmulti-stepreactions.Asynthesisplannerletschemistsplanthesynthesisofcompoundsandtocomparealternativesyntheticroutes.Identifytheshortestpotentialpath,generatealistofreagents,etcetera.Designedwithchemistryastheorganisingprincipletoreduceyourtimetogettotherelevantresults8Reaxysextractsvaluablechemicalpropertiesandreactiondetailsfromjournalsandpatents.....1HNMR300MHZ9Hundredsofsearchablefields10ViewfullexperimentaldetailstakendirectlyfromtheliteratureSeeallrelateddatainasingleviewSametransformationwithdifferentexperimentalpropertiesfromPatentChemistryFullsearchableexperimentaldetailsdirectlyinthedatabaseExperimentaldataandmuchmoreatyourfingertips11InteroperabilitywithScopusandScienceDirect121.2-COVERAGEOrganicChemistryOrganometallicChemistryPatentChemistryBeilsteinhandbook(since1771)SmallmolecularorganicchemistryKeyjournasPatentpublications1889–1990(Select)Gmelinhandbook(since1772)Ceramics,glass,alloys,catalysts,minerals,coordinationcompounds…Physicaldata,electric,mechanical,magnetic,thermodynamicproperties.1976tillpresent:WorldPatentOffice(1978),USPTO(1976),&EPO(1978)EnglishlanguagepatentsIPCC07,A61K,A01NandC09B131.2-COVERAGEOrganicChemistryOrganometallicChemistryPatentChemistryReaxysExperimentallyvalidatedcontentbuiltuponmorethan100yearstraditionwithBeilsteinandGmelin.Anextensiverepositoryofexperimentallyvalidatedstructural,chemical,andphysicaldataAbstractsourcesandextractingdatarelevanttosyntheticchemistsExcerptedbytrainedchemists,Qualitycheckedbytrainedchemists,processmanagedandoverseenbyPhDchemists14......Andgivesyouwhatnootherdatabasehas.....28.6millionReactions18.017.396Substances4.118.881Citations151.3Whoisitfor?Anyonewhoneedsaccurateandinstantinformationonchemicalsynthesis,structural,spectroscopic,biological,chemical&physicalpropertydataMedicinalChemistsSyntheticChemistsProcessEngineersChemicalEngineersMaterialScientistsNote:Reaxysmaynotbeveryintuitiveforchemistryspecialtiesthatarenotlistedhere,however,itmaystillcontainveryvaluabledata.16“Youguysshouldbeproudtobeinvolvedinsomethingthatwillchangethechemistryworld”ProfXueChenLi–HongKongUniversity(lettertoElsevier)1.4Reaxysusersfeedback“IwelcomeReaxystothechemistryinformationworld,sodomyusers.Ifyouhavenottriedit,pleasegiveyourselfachance,andIhope,andIknow,youwilllikeit”“Reaxysisapowerfultoolinthearmoryofstructure-basedliteraturesearching.Itwillbeveryusefulbothforteachingandresearchanddeservestobewidelyused.”“HavinghadaccesstoReaxysthispastfewmonthshavebeensuchaboontoourefforts.Wearenowevenmoreenthralledwiththisprogram.Tosaythatthisisapowerfultoolforgettinginformationquicklyandreliablyisanunderstatement.Dr.AileenBongat–NationalInstitutesofHealthProfJonathanGoodman–UniversityofCambridge(12/2009articleinJournalofChemicalInformation&Computing)NorahXiao–UniversityofSouthernCalifornia(2/2010LibraryConnectArticle)172.1.FindingphysicalpropertiesExample:Searchforsubstanceswith…•Density0.9–1.1g/ccat20degreecelsius•Viscosity0.02–0.12Pat20degreecelsius•Surfacetension55–65dyn/cm182.2.Findingreactions•Searchbyendproduct,startingmaterialorcatalyst/reagent.•Searchbynameordrawastructure19Instantselectionofsuitablereactionstepsfromdifferentpublicationstocreateyourownsynthesisstrategy.Whatyoujustshowedwouldhavetakenmeaweek”DrAndyLiepa,CSIROChiefResearchScientistandnamesakeofLiepaphenanthrenessynthesis2.3SynthesisPlanner20SD-/RD-/XML-formatstoloadstructuresanddataintoothersystems…byexportingstructureswiththeirdatatotables:XLS,WORD,PDF2.4Creatingyourownreports213.Livedemonstration•Journals–physicalproperties;bioactivity;naturalproduct;yields,reactionconditions,popularreagents/solvents;catalysts;commercialavailability.•Patents–experimentalproceduresandspectroscopicdata(NMR;IR;MS;UV/VIS).Synthesisplanner:•Planmul