Pharmacoinformatics

PHARMACOINFORMATICS

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 What isWhat is PPharmacoinformatics?harmacoinformatics?

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y DDiscipline where technology intersects with any aspect iscipline where technology intersects with any aspect of of 

drug delivery

drug delivery, from the basic scie, from the basic sciences (e.g. drugnces (e.g. drug

development or pharmacogenomics/pharmacogenetics) to development or pharmacogenomics/pharmacogenetics) to the clinical use of medications in individual

the clinical use of medications in individuals ands and  populations.

 populations.

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y PPharmacyharmacy IInformatics, a subset of pharmacoinformatics,nformatics, a subset of pharmacoinformatics,

typically refers to the interface of technology with the typically refers to the interface of technology with the  practice of

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y IIncludes pharmacy technologies involved in thencludes pharmacy technologies involved in the

 preparation, delivery

 preparation, delivery, and management of , and management of medication usemedication use within health care delive

within health care delivery systems.ry systems.

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y IIncludes all health care systems related to medications andncludes all health care systems related to medications and

clinical decision support. Barcode and

clinical decision support. Barcode and RFRF _{packaging,packaging,}

smart pump delivery of medicati

smart pump delivery of medications, pharmacyons, pharmacy departmental applications,

departmental applications, IVIV _{solution compoundingsolution compounding}

systems, robotics used in the preparat

systems, robotics used in the preparation and dispensingion and dispensing of medication interfaces to e-prescribing applications, of medication interfaces to e-prescribing applications,

A

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y IIncludes analysis and research related to data genencludes analysis and research related to data generated byrated by

the use of these systems. the use of these systems.

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y IIncludes the development of new technologincludes the development of new technologies thates that

improve the quality and safety of therapeutic care related improve the quality and safety of therapeutic care related to medication use.

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y pharm pharmacoinfoacoinformaticsrmatics can be broadly can be broadly divided individed into twoto two

categories ±  categories ± 

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y scientific aspectsscientific aspects

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Different Branches

Different Branches

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 PPharmacoinfoharmacoinformaticsrmatics subject fsubject feeds on many emereeds on many emergingging

information technologies like information technologies like

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y NNeuroinformaticseuroinformatics

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y IImmunoinformaticsmmunoinformatics

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y BiosystemBiosystem IInformaticsnformatics

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y MMetabolomicsetabolomics

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y CChemicalhemical R R eactioneaction IInformaticsnformatics

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y TToxicoinformaticsoxicoinformatics

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y CCancer ancer IInformaticsnformatics

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y GenomeGenome IInformaticsnformatics

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y PProteomeroteome IInformaticsnformatics

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P

P

_{harmacy informatics}

_{harmacy informatics}

y

y PPharmacy informatics, also referred to asharmacy informatics, also referred to as

 pharmacoinformatics, is the applicati

 pharmacoinformatics, is the application of computers toon of computers to the storage, retrieval and analysis of drug and prescription the storage, retrieval and analysis of drug and prescription information.

information.

y

y PPharmacy informaticists work with pharmacy informationharmacy informaticists work with pharmacy information

management systems that help the

management systems that help the pharmacist makepharmacist make excellent decisions about patient drug therapies with excellent decisions about patient drug therapies with respect to, medical insurance records, drug interac

respect to, medical insurance records, drug interactions, astions, as well as prescription and patient information.

well as prescription and patient information.

y

y PPharmacy informatics is the study of interactions betweenharmacy informatics is the study of interactions between

 people, their work proce

 people, their work processes and engineered systemssses and engineered systems

within health care with a focus on pharmaceutical care and within health care with a focus on pharmaceutical care and improved pati

T

T

_{rends in}

_{rends in}

P

P

_{harmacy Informatics}

_{harmacy Informatics}

y

y AA present, major trend in pharmacy informatics is topresent, major trend in pharmacy informatics is to

move from pharmacy-specific systems to

move from pharmacy-specific systems to largerlarger, fully-, fully-integrated information systems that include pharmacy integrated information systems that include pharmacy functions as a component of larger clinical information functions as a component of larger clinical information systems, retail prescription management systems and systems, retail prescription management systems and drug supply chain management

drug supply chain management systems.systems.

y

y AAnother major trend is the accelenother major trend is the accelerating technologyrating technology

diffus

diffusion of cion of computerized provider order entry (omputerized provider order entry (CPOECPOE₎₎

for medication orders in hospitals and electronic for medication orders in hospitals and electronic  prescribing

(e- prescribing (e-PP_{rescribing) of prescriptions sent viarescribing) of prescriptions sent via}

networks from physician off

Biosystem informatics

Biosystem informatics

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y TThis tophis topic uses an integric uses an integrated apated approach oproach of biosysf biosystemtem as aas a

whole unit and information technology to study and whole unit and information technology to study and understand the function of biological systems.

understand the function of biological systems.

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y SSome significant computational initiatives towardsome significant computational initiatives towards

Biosystems

Biosystems II_{nformatics are: (i)nformatics are: (i)} PP_{roject based onroject based on} AA_{lliancelliance}

for 

for CC_{ellular ellular} SS_{ignaling (ignaling (}AA_f f CSCS_{) (ii)) (ii)} TT_hehe VV_irtualirtual CC_{ell projectell project}

(iii)

(iii) TT_{he Japanesehe Japanese} EE_--CC_{ell project (iv)ell project (iv)} TT_hehe PP_{hysiomehysiome}

 project (v) Biospice, etc.  project (v) Biospice, etc.

G

G

_{enome informatics}

_{enome informatics}

y

y Genome informGenome informatics as a fielatics as a field encompasses the variousd encompasses the various

methods and algorithms for analyzing and extracting methods and algorithms for analyzing and extracting  biologically relevant information from the rapidly  biologically relevant information from the rapidly

growing biological and essential sequence databases. growing biological and essential sequence databases.

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y Genome informatics is helpful in drug Genome informatics is helpful in drug discovery processdiscovery process

at a num

at a number of steps sber of steps starting ftarting from the optimrom the optimisationisation of of  target selection, unveiling the complexity of gene

target selection, unveiling the complexity of gene expression, resolving the genetic variati

expression, resolving the genetic variation at the genomicon at the genomic and cellular level, etc.

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 GenomGenome informe informatics can atics can be categorbe categorisedised asas

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y GenomeGenome SSequenceequence AAnalysisnalysis

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y GenomeGenome EExpressionxpression AAnalysisnalysis

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y TToolsools FFor or TThehe VVisualisationisualisation OOf Genef Gene N Network etwork 

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y AAlgorithmslgorithms FFor or R R ecognitionecognition OOf f TThehe CCodingoding AAndnd

S

Immunoinformatics

Immunoinformatics

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y TThe application of information technology to the study of he application of information technology to the study of 

immunologically important processes is known as immunologically important processes is known as immunoinformatics.

immunoinformatics.

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y MMajor imajor immunmunoinfooinformaticsrmatics developmdevelopments includents include ± e ± 

(i) immunological databases (i) immunological databases

(ii) sequence analysis and structure modeling of antibodies (ii) sequence analysis and structure modeling of antibodies

(iii) modeling of the immune system (iii) modeling of the immune system

(iv) simulation of laboratory experiments (iv) simulation of laboratory experiments (v)

(v) statistical statistical support support for for immunological immunological experimentationexperimentation (vi) immunogenomics

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y TThe fihe field of immueld of immunoinfnoinformormaticsatics has direct inhas direct influencfluence ine in

the following areas: the following areas: (a) improve transplantati

(a) improve transplantation outcomeson outcomes (b) identify novel genes involved in

(b) identify novel genes involved in immunologicalimmunological disorders

disorders (c) predic

(c) predict allerget allergenicitynicity of molecules iof molecules including drncluding drugsugs (d) personalized medicine

(d) personalized medicine (e) vaccine development. (e) vaccine development.

N

N

_{euroinformatics}

_{euroinformatics}

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y AA major goal of this new discipline is to produce digitmajor goal of this new discipline is to produce digitalal

capabilities for a web-based information management capabilities for a web-based information management system in the form of databases and associated data system in the form of databases and associated data management tools.

management tools.

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y TThe databases and software tools are being designed for he databases and software tools are being designed for 

the benefit of neuroscientists, behavioral scientists, the benefit of neuroscientists, behavioral scientists, clinicians and educators in an effort to bet

clinicians and educators in an effort to better understandter understand  brain structure, function, and development.

 brain structure, function, and development.

y

y SSome of the databases developed inome of the databases developed in N Neuroeuroinfinformormaticsatics areare

S

S_urfaceurface MM_{anagementanagement} SS_{ystem, Brainystem, Brain}MM_{ap, Brainap, Brain}II_nfo,,nfo,, TT_hehe

Brain

Brain AA_{rchitecturerchitecture} MM_{anagementanagement} SS_{ystem (Bystem (B}AMSAMS_),), TT_hehe

Li

Ligagandnd GaGatetedd II_onon CC_{hannel database ,hannel database ,} PP_{robabilistic atlasrobabilistic atlas}

and reference system for the human brain. and reference system for the human brain.

T

T

_{oxicoinformatics}

_{oxicoinformatics}

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y TToxicoinfoxicoinformormaticsatics involves involves the use of inforthe use of informationmation

technology and computational science for the prediction technology and computational science for the prediction of toxicity of chemical molecules in the living systems. of toxicity of chemical molecules in the living systems.

y

y TThere is a growing need for computational methods whichere is a growing need for computational methods whichh

can predict toxicologica

can predict toxicological profiles.l profiles. TT_{here are essentiallyhere are essentially}

two bas

two basic approacheic approaches beins being used in toxicog used in toxicoinforinformaticsmatics (a)(a)  based on modeling

 based on modeling SS_{tructuretructure} AA_{ctivityctivity} R R _{elationship (elationship (}SAR SAR ₎₎

and (b) rule based methods. and (b) rule based methods.

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y TThe predicted toxicological endpoints include: rodenthe predicted toxicological endpoints include: rodent

carcinogenicity,

carcinogenicity, AA_{mes mutagenicitmes mutagenicityy, developmental, developmental}

toxicity potential, skin and eye irritation, acute oral toxicity potential, skin and eye irritation, acute oral toxicity L

toxicity LD50D50_{, acute inhalation toxicity L, acute inhalation toxicity L}CC5050_{, acute, acute}

toxicity L

toxicity LCC5050_{, acute toxicity, acute toxicity} ECEC5050_{, maximum, maximum}

tolerated dose (

tolerated dose (MTMTDD_{), chronic lowest observable), chronic lowest observable}

adverse eff

adverse effect lect level (Level (LOAEOAE_{L), skin sensitisation, andL), skin sensitisation, and}

log log PP_..

C

C

_{hemical reaction informatics}

_{hemical reaction informatics}

y

y AA part f part from chemrom chemoinfooinformaticrmaticss which dwhich deals with theals with thee

information of the molecules, chemical reaction information of the molecules, chemical reaction

informatics also plays an important role in the field of  informatics also plays an important role in the field of   pharmacoinformatics.

 pharmacoinformatics.

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y CChemical reaction informatics databases consists of thehemical reaction informatics databases consists of the

following information ±  following information ± 

(i)

(i) R R _{eactants and productseactants and products}

(ii)

(ii) AA_{tom mapping, which allows you to tell which atom,tom mapping, which allows you to tell which atom,}

 becomes which product atom through the reaction.  becomes which product atom through the reaction.

(iii)

(iii) II_{nformation regarding reacting center(s)nformation regarding reacting center(s)}

(iv)

(v)

(v) TT_{he atmosphere, including pressure andhe atmosphere, including pressure and}

composition composition (vi)

(vi) TT_{he solvent usedhe solvent used}

(vii)

(vii) PP_{roduct yieldroduct yield}

(viii)

(viii) OO _{ptical purity ptical purity}

(ix)

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y SS pecifically,  pecifically, the following tthe following tasks can be aasks can be accomplished byccomplished by

analysis tools in chemical reaction informatics ±  analysis tools in chemical reaction informatics ±  (a)

(a) SS_{toring information on chemical reactionstoring information on chemical reactions}

(b)

(b) R R _{etrieving information on chemical reactionsetrieving information on chemical reactions}

(c)

(c) CC_{omparing and analyzing sets of reactionsomparing and analyzing sets of reactions}

(d)

(d) DD_{efining the scope and limitations of a reaction typeefining the scope and limitations of a reaction type}

(e)

(e) DD_{eveloping models of chemical reactivityeveloping models of chemical reactivity}

(f)

(f) PP_{redicting the course of chemical reactionsredicting the course of chemical reactions}

(g)

(g) AA_{nalyzing reaction networksnalyzing reaction networks}

(h)

M

M

_{etabolome informatics}

_{etabolome informatics}

y

y MMetabetabolomolomicsics is an is an emeemergrging ning new oew omicmicss sciesciencence

analogous to genomics, transcriptomics, proteomics, etc. analogous to genomics, transcriptomics, proteomics, etc.

T

T_{he progress in the field is closely integrated withhe progress in the field is closely integrated with}

 progress in information

 progress in information technologytechnology..

y

y contribute to target identification, mechanism of action,contribute to target identification, mechanism of action,

and pathways of

and pathways of drug toxicidrug toxicityty..

y

y IInformation technologies are being used in performing (i)nformation technologies are being used in performing (i)

metabolite target analysis, (ii) metabolite profiling, (iii) metabolite target analysis, (ii) metabolite profiling, (iii) metabolic fingerprinting, etc.

metabolic fingerprinting, etc.

y

y TThe effhe efforts in thiorts in this field can be broadly divis field can be broadly divided into twoded into two

categorie

categories -s - drug metabdrug metabolism infoolism informaticrmatics and metaboliss and metabolismm  pathway informatics.

H

H

_{ealthcare informatics}

_{ealthcare informatics}

y

y MMedical informatics, biomedical informatics, clinicaledical informatics, biomedical informatics, clinical

informatics, nursing informatics, etc. come under the informatics, nursing informatics, etc. come under the service-oriented sectors.

service-oriented sectors.

y

y OOther topics like cancether topics like cancer informatics, diabetes informatics,r informatics, diabetes informatics,

etc. are specific therapeut

etc. are specific therapeutic area based informationic area based information technology topics.

technology topics. TT_{hese topics are also related tohese topics are also related to}

 ph

 pharmarmacoiacoinfnformormaticsatics ..

y

y FFor example, medical informatics deals with medicinesor example, medical informatics deals with medicines

and health care. and health care.

y

y EElectronic health record (lectronic health record (EHR EHR ) systems,) systems, HHospitalospital

II_{nformationnformation} SS_{ystems (ystems (}HISHIS_),), DD_{ecisionecision} SS_upportupport SS_ystemsystems

((DDSSSS_{), etc. are the major components of healthcare), etc. are the major components of healthcare}

informatics. informatics.

Bio

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y www.pharmabiz.com/article/detnews.asp?articleid=31www.pharmabiz.com/article/detnews.asp?articleid=31

336&sectionid=46 336&sectionid=46

y

y wwwwww.amia.org/files/acpestandardsresp.amia.org/files/acpestandardsresponse-

onse-informaticscomments.pdf  informaticscomments.pdf  y y http://www.bibalex.org/libraries/presentation/static/Biohttp://www.bibalex.org/libraries/presentation/static/Bio informatics.pdf  informatics.pdf 

THANK