Chemoinformatics.ppt

Novel and History of the chemo informatics

1. Cheminformatics

2. Basic of cheminformatics
What is cheminformatics?
The most accepted definitions of Cheminformatics
are…
1.“Cheminformaticsisthecombinationationof
chemicalsynthesis,biologicalscreeningand
dataminingapproachesusedtoguidedrugdiscovery
anddevelopment.”
“CIistheuseofcomputersoftwaretoassistinthe
acquisition,analysisandmanagementofdataand
informationrelatingtochemicalcompoundsandtheir
properties.”

3. CIappliesITtochemicaldataandincludestopicssuch
aschemicaldatabases,combinatoriallibrarydesign,
structure-activityrelationshipsandstructurebased
drugdesign.
TheCIofferprogramsanddatabases(mainlyfor
organicandsometimesforinorganicapplications)
relatedtosmallmolecules,complementingthe
activitiesofthebioinformaticsgroupwhoconcentrate
onbiologicalmacromolecules

4. Likebioinformatics,CIisstillbeingdefined.InBI
computersareusedtostore,retrieveandassistin
understandingbiologicalinformation,CIisthe
organizationofchemicaldatainalogicalformtofacilitate
theprocessofunderstandingandmakinginferences.
Insteadofatext-basedretrievalsystem,CIuseschemical
structurethatresearchersprovideasinputtoidentify
similarcompoundsthatmightbescreenedforbiological
activity.
BIdealswithlargemoleculessuchasproteinsandCIdeals
withsmallmoleculesthataresythesizedinchemical
processessaysPhilMchalevicepresidentforproduct
marketingatMDLInformationSystem.

5. The various companies engaged in making
use of CI are
MDLisaCIcompanythatenablesitscustomersto
store,retrieve,analyzeandmakedecisionbasedon
chemicalstructures.AlsoitlinksBIandCIworld.
TriposalsoaCIcompanyfocusingmainlyonchemical
informationandchemicalpropertiesforcompounds
involvedintheearlydrugdiscoverystages.

6. The various companies engaged in making
use of CI are …
Pharmacopeiaisasoftwarecompanywhichincludesa
BIarm,Geneticscomputergroupaswellasmolecular
simulations,Synopsysscientificsystemsandoxford
moleculargroup.ThelasttwobusinessformtheCI
partofpharmacopeia.
ChemNavigatorhasdevelopedanapplicationthat
allowsresearcherstosubmitaprecisestructurefor
comparisonwithmorethanonemillioncompoundsin
itslibrary.
Atchemnavigatorwebsite,commerciallyavailable
compoundscanbeidentified,purchasedanddelivered
totheresearcherpromptlyandefficiently.

7. The various companies engaged in making
use of CI are…
Anadyspharmaceuticalsisadrugdiscoverycompany
usingCIforlinkingchemistryandbiology.
WhyCheminformatics?
Theeffectivemanagementofinformationisincreasingly
recognizedbybothpublicandprivatesector
organizationsofallsorts.
Inchemistry,informationsystemshavelongplayeda
vitalroleinpharmaceuticals,agrochemicaland
biotechnologicalresearchandwherethereisaneedto
handlenotonlyinformationintraditional,textualand
numericdatabases,butalsodatabasescontaining
informationabout2Dand3Dstructureofmolecules.

8. Recent developments such as
Computationalchemistry
Moderncombinatorialchemistry
Drugdesignanddiscovery
Datasequence,miningandvisualisation
Chemicaldatabasedesignandtheirmanagement
Chemicalinformationsources
Medicinalchemistryetc.,hasresultedinthe
emergenceofthedisciplineofCI,whichinvolvesthe
creation,retrieval,organization,disseminationand
processingofchemicalinformation.

9. Scpoein Cheminformatics
CIisthelatestareaisnowbecomingarealityinIndiatoo
TilldataadvancecountrieslikeUS,UK,Japanandfew
Europeancountrieswereworkingonthis.
InIndiaCIismakinginroadinIndiansoftware,
DepartmentofBio-TechGovtofIndia,R&Dorganizations
pharmaceuticalsandotherindustriestoo.
WiththousandsofjobsandcroresofgrantsbyGovtof
India,CIprofessionalsaregrowingdaybydaynotonlyin
Indiabutalsoinabroad.
CIcompaniesareingreatneedofpeoplewithknowledge
ofchemistryandcomputerskillstohandlethedata
generatedbychemicalresearchers.

10. Evolution of Cheminformatics
ChemicalInformation(18
th
century-1960)
Chemoinformatics(1961-2000)
Cheminformatics(2000-prsent)

11. Allthesetermsbasicallymeanthesamethingandthe
useofinformationtechnologyandmanagementfor
theprocessofdrugdiscovery.
Chemicalinformationemployschemicalstructures,
datastorageandcomputationalmethods.
e.gcompoundregistrationdatabases,on-linechemical
literature,SARanalysis(structureactivity
relationship)andmolecule-propertycalculation.
Contn…

12. Chemical Information System(CIS)
Themainpurposeofthisistoidentifyachemical
substance,findcompoundssimilartothetarget
compoundsanddeminethelocationofthe
compound,anditisaninventorysystem.
Chemicalsimilaritysearchingdatabasesbychemical
similaritiesisamongtheoldestandmostuseful
techniquesinmolecularmodelingaspracticedbythe
pharmaceuticalindustry.Itworksbecauseitis
generallytruethatmoleculeswithsimilarstructure
havesimilarbiologicalactivities

13. Chemical Information System(CIS)…
Thechemicalinformationsystemsandserviceshave
beenestablishedformanyyears
(i)JustusLiebigin1832foundedAnnalender
pharmacie
(ii)Chemicalabstarctwasstartedin1907
(iii)Firstcompuetr-basedsystemwasestablishedover
40yearsago

14. Milestones in Cheminformatics
(i)Identificationofauser-definedstructuralpatternin
adatabasestructure.
(ii)Useofgraph-searchingAlgorithm.
(iii)Forthestorageandretrievalof2Dchemical
structure.(later,3Dalso)

15. From Chemical Information to
Chemoinformatics
Thefirstjournalforthesubject,Journalofchemical
documentationstartedin1961.
ThenamechangedtoJournalofchemical
informationandcomputersciencein1975.
Thefirstbookcomputerhandlingofchemical
structureinformationappearedonthissubjectin1971
Thefirstinternationalconferenceonthissubjectwas
heldin1973atNoordwijkerhoutandeverythree
yearssince1987.

16. Definitions of Chemoinformatics
Theuseofinformationtechnologymanagementhas
becomeacriticalpartofthedrugdiscoveryprocess”
Chemoinformaticsisthemixingofthoseinformation
resourcestotransformdataintoinformationand
informationintoknowledgefortheintendedpurpose
ofmakingbetterdecisionsfasterintheareaoflead
identificationandorganistion”F.KBrown(1998)
(ItdealswiththemixingofITandmanagementto
tranformdata….)

17. Definitions of Chemoinformatics
Incheminformaticsthereareonlytwoprimaryquestions
i.Whattotestnext?and
ii.Whattomakenext?
Themainprocesseswithindrugdiscoveryareleadidentification
whereleadissomethingthathasactivityinthelowmicro
molecularrangeandleadoptimization,whichistheprocessof
transformingaleadintoadrugcandidate.
“Chemoinformaticsisagenerictermthatencompassesthe
design,creation,organization,management,retrieval,
analysis,dissemination,visualizationanduseofchemical
information”

Developmentofeffectiveandefficienttoolsthatcanexploit
thechemicalandbiologicalexplosion.

18. QSAR: Quantitative Structure
Activity Relationship
QSAR–aremathematicalrelationshiplinking
chemicalstructureandpharmacologicalactivityina
quantitativemannerforaseriesofcompounds,
methods,whichcanbeusedinQSARincludevarious
regressionandpatternrecognitiontechniques.
(i)2DStructureSearching (ii)3DStructureSearching
(iii)2DSimilaritySearching (iv)Currentinterestin3Dsimilarity
measures

19. From chemoinformatics to cheminformatics
(….already seen)
From cheminformatics to combichem.
Thedriveinpharmaceuticalcurrentlyandmostcurrentlyinthe
decadestocome,isthehumangenomeproject(HGP).The
informationstoredinourthreebillionbasepairsisa“goldmine”for
newmoleculartargetstotreatdiseaseswithhugeunmarktherapeutic
need.eg.,AIDSandCancer
Millionsofgenesequenceswilltranslateintothousandsofhigh
throughputscreens(HTS).ThousandsofHTSwillrequiremillionsof
newchemicals.Millionsofnewchemicalswillrequiremillionsofinput
regardingstructure,purity,diversity,etc.
Thereisnowaythetechnologycurrentlyavailableintheindustrycan
copewiththesenumbers.Withtheadventofcombinatorialchemistry
(combichem)thereisahighdemandforsyntheticchemistsaswellas
combichemandchemicalinformationscientists.

20. History of chemical information
science
Chemicalinformationhasbeencollectedandindexedfor
morethan100yearsnow,formostofthetimeintheformof
booksandjournals.
Theprintedmaterials(costlyandtimeconsuming).
Booksalsogomissingandjournalsspendtimeatthe
binders
Sincepeopleareatthemercyofwhateverindexisavailable
andsearchingintimeconsuming
Photocopyoftheprintedpage–wordprocessors(or)
computerprogram
Chemistrymaterialstartedappearing“on-line”form1982
In1995,theworldwidewebstartedemerging

21. Societies, Conferences and
Journals
Theoldestmeansofcommunicationwithtalksand
demonstrationremainsimportanttillthedate.
Theroyalsocietyandotheracademieshadformalized
manyscientistscommunicatetheirresultstoone
anotherbyprivateletters(or)throughscientific
correspondents.Theroyalsocietypublished
‘PhilosophicalTransactions’givingbirthtothe
scientificpaper.

22. Contn…
1778:ChemischesJournalisthoughttobethefirst
chem.Journal.LornezVonCrellestablishedand
publisheditfrom1778to1784.Itwasrenamedas
ChemischesAnnalenandpublishedfrom1784to
1803.
1789:AntoineLaurentLavoisieretalestablished
Annalesdechimie.
1832:AnnalenderPharmacie–changedthename
toJustusLiebigsAnnalenderchemieandthento
EuropeanJournalofOrganicChemistry.
1841:ThechemicalsocietyofLondonwas
established.

23. Contn…
1847:QuarterlyJournalofthechemicalsocietyof
Londen(laterJournalofthechemicalsociety)was
firstpublishedin1871.Itbeganincludingabstractof
thechemicalliterature.
1848:TheAmericanAssociationofAdvancementof
Science(AAAS)wasfounded(asecdevotedtochem).
1857:TheSocieteChemiquedeParis…

24. THANK YOU