SlideShare uma empresa Scribd logo
1 de 22
Baixar para ler offline
1
• CONCEPT OF PHARMACOPHORE
• PHARMACOPHORE MAPPING
• IDENTIFICATION OF PHARMACOPHORE FEATURE
• CONFORMATIONAL SEARCH
• INSILICO DRUG DESIGN
• VIRTUAL SCREENING
• PHARMACOPHORE BASED SCREENING
2
 First introduced by Paul Heritich in 1990
 A pharmacophore is an abstract description of molecular features which are
necessary for molecular recognition of a ligand by a biological
macromolecule.
 It is the key features responsible for an activity (eg. Substrates, inhibitors)
 A pharmacophore is a representation of generalized molecular features
including;
 3D (hydrophobic group, chaeged /ionisable group, hydrogen bond donar/
acceptor)
 2D (substructure)
 1D (physical & biological)
H Aromatic HBA R HBD
3
4
 Pharmacophore Mapping is the definition and placement of
pharmacophoric features and the alignment techniques used
to overlay 3D.
Two somewhat distinct usages:
 That substructure of a molecule that is responsible for its
pharmacological activity (c.f. chromophore)
 A set of geometrical constraints between specific functional
groups that enable the molecule to have biological activity
 The process of deriving pharmacophore is known as
pharmacophore mapping.
5
6
7
1. Identifying common binding element that are
responsible for the biological activity;
2. Generating potential conformations that active
compound may adopt; and
3. Determining the 3D relationship between
pharmacophore element in each conformation
generated.
8
 X-ray Crystallography
 Structure Comparison of active compound
 Automatic identification of pharmacophore
9
Discovery studio :
• Window ® and Linux® based protein modeling software.
Produced by Accelrys software company, easy to use
interface.
Examples of the programs that perform pharmacophore based
searches are
• 3D search UNITY,
• MACCS-3D and
• ROCS.
ROCS is using as shape based super position for identifying
compound that have similar shaped.
10
 X-ray Crystallography
 Comparison of rigid & non rigid ligands
11
 In Silico is an expression used to mean “performed
on computer or via computer simulation.”
 In Silico drug designing is defined as the
identification of the drug target molecule by
employing bioinformatics tools .
12
LIGAND BASED
DRUG
DESIGNING
STRUCTURE
BASED DRUG
DESIGNING
IN SILICO
DRUG
DESIGNING
13
1.Structure-based
(know receptor, don’t known ligands)
• Relies on knowledge of the three dimensional structure of the
biological target obtained through methods such as
 x-ray crystallography
 NMR spectroscopy.
 homology modeling
• Using the structure of the biological target, drugs that are
predicted to bind with to the target may be designed using
 interactive graphics
 the intuition of a medicinal chemist.
 automated computational procedures
14
Ligand-based
(don’t know receptor, known ligands Protein/ligand)
• Relies on knowledge of other molecules that bind to the biological target
of interest.
• Used to derive a pharmacophore
15
16
17
 Computational technique.
 Producing large libraries of compound that docked in
to the binding site using computer programme.
 The goal is finding interesting new scaffolds rather
than many hits.
 Low hits rate are clearly very preferable.
18
 Usually pharmacophore based search are done in two steps.
• First the software checks whether the compound has the atom
types or functional groups required by the pharmacophore,
• than its checks whether the spatial arrangement of this
element matches the query.
 Flexible 3D searches identified a higher number of hits than
rigid searches do. However flexible searches are more time
consuming than rigid ones.
 There are two main approaches for including conformational
flexibility in to the search one is top generate a user defined
number of representative conformation for each molecules
when the database is to created, the other is to generate
conformation during the search.
19
 Pharmacophore model provide powerful filter
tools for virtual screening even in case where
the protein structure is not available,
pharmacophore filter are much faster than
docking approaches, and there for greatly
reduce the number of compound subjected to
the more expensive docking application.
 Another interesting aspect of pharmacophore
in virtual screening is 3D- pharmacophore
diversity
20
 Patrik G. L., an introduction to medicinal chemistry, 3rd
edition, page no. 340-345
 www.en.wikipedia.org
 https://www.slideshare.net>GamitKinjal/pharmacophore-
mapping-05
 https://www.slideshare.net/mobile/chinexcee/pharmacophore-
mapping-in-drug- development
 http://m.authorstream.com/presentation/aSGuest126841-
1335009-pharmacophore-mapping/
 https://www.slideshare.net/mobile/Deveshshukla 10/in-silico-
drug-designing
21
22

Mais conteúdo relacionado

Mais procurados

Presentation on insilico drug design and virtual screening
Presentation on insilico drug design and virtual screeningPresentation on insilico drug design and virtual screening
Presentation on insilico drug design and virtual screeningJoon Jyoti Sahariah
 
De novo drug design
De novo drug designDe novo drug design
De novo drug designmojdeh y
 
STATISTICAL METHOD OF QSAR
STATISTICAL METHOD OF QSARSTATISTICAL METHOD OF QSAR
STATISTICAL METHOD OF QSARRaniBhagat1
 
QSAR applications: Hansch analysis and Free Wilson analysis, CADD
QSAR applications: Hansch analysis and Free Wilson analysis, CADDQSAR applications: Hansch analysis and Free Wilson analysis, CADD
QSAR applications: Hansch analysis and Free Wilson analysis, CADDGagangowda58
 
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)Satigayatri
 
Virtual screening techniques
Virtual screening techniquesVirtual screening techniques
Virtual screening techniquesROHIT PAL
 
In Silico methods for ADMET prediction of new molecules
 In Silico methods for ADMET prediction of new molecules In Silico methods for ADMET prediction of new molecules
In Silico methods for ADMET prediction of new moleculesMadhuraDatar
 
Virtual Screening in Drug Discovery
Virtual Screening in Drug DiscoveryVirtual Screening in Drug Discovery
Virtual Screening in Drug DiscoveryAbhik Seal
 
Quantitative Structure Activity Relationship (QSAR)
Quantitative Structure Activity Relationship (QSAR)Quantitative Structure Activity Relationship (QSAR)
Quantitative Structure Activity Relationship (QSAR)Theabhi.in
 
Pharmacophore mapping and virtual screening
Pharmacophore mapping and virtual screeningPharmacophore mapping and virtual screening
Pharmacophore mapping and virtual screeningSanchit Dhankhar
 
Molecular and Quantum Mechanics in drug design
Molecular and Quantum Mechanics in drug designMolecular and Quantum Mechanics in drug design
Molecular and Quantum Mechanics in drug designAjay Kumar
 
Structure based in silico virtual screening
Structure based in silico virtual screeningStructure based in silico virtual screening
Structure based in silico virtual screeningJoon Jyoti Sahariah
 
(Kartik Tiwari) Denovo Drug Design.pptx
(Kartik Tiwari) Denovo Drug Design.pptx(Kartik Tiwari) Denovo Drug Design.pptx
(Kartik Tiwari) Denovo Drug Design.pptxKartik Tiwari
 
Hansch and Free-Wilson QSAR Models
Hansch and Free-Wilson QSAR ModelsHansch and Free-Wilson QSAR Models
Hansch and Free-Wilson QSAR ModelsAkshay Kank
 
Quantitative structure activity relationships
Quantitative structure  activity relationshipsQuantitative structure  activity relationships
Quantitative structure activity relationshipsAmiya ghosh
 

Mais procurados (20)

Presentation on insilico drug design and virtual screening
Presentation on insilico drug design and virtual screeningPresentation on insilico drug design and virtual screening
Presentation on insilico drug design and virtual screening
 
De Novo Drug Design
De Novo Drug DesignDe Novo Drug Design
De Novo Drug Design
 
De novo drug design
De novo drug designDe novo drug design
De novo drug design
 
STATISTICAL METHOD OF QSAR
STATISTICAL METHOD OF QSARSTATISTICAL METHOD OF QSAR
STATISTICAL METHOD OF QSAR
 
Presentation on concept of pharmacophore mapping and pharmacophore based scre...
Presentation on concept of pharmacophore mapping and pharmacophore based scre...Presentation on concept of pharmacophore mapping and pharmacophore based scre...
Presentation on concept of pharmacophore mapping and pharmacophore based scre...
 
QSAR applications: Hansch analysis and Free Wilson analysis, CADD
QSAR applications: Hansch analysis and Free Wilson analysis, CADDQSAR applications: Hansch analysis and Free Wilson analysis, CADD
QSAR applications: Hansch analysis and Free Wilson analysis, CADD
 
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)
QSAR statistical methods for drug discovery(pharmacology m.pharm2nd sem)
 
Virtual screening techniques
Virtual screening techniquesVirtual screening techniques
Virtual screening techniques
 
In Silico methods for ADMET prediction of new molecules
 In Silico methods for ADMET prediction of new molecules In Silico methods for ADMET prediction of new molecules
In Silico methods for ADMET prediction of new molecules
 
Virtual Screening in Drug Discovery
Virtual Screening in Drug DiscoveryVirtual Screening in Drug Discovery
Virtual Screening in Drug Discovery
 
Quantitative Structure Activity Relationship (QSAR)
Quantitative Structure Activity Relationship (QSAR)Quantitative Structure Activity Relationship (QSAR)
Quantitative Structure Activity Relationship (QSAR)
 
Pharmacophore mapping joon
Pharmacophore mapping joonPharmacophore mapping joon
Pharmacophore mapping joon
 
Pharmacophore mapping and virtual screening
Pharmacophore mapping and virtual screeningPharmacophore mapping and virtual screening
Pharmacophore mapping and virtual screening
 
Virtual sreening
Virtual sreeningVirtual sreening
Virtual sreening
 
Molecular and Quantum Mechanics in drug design
Molecular and Quantum Mechanics in drug designMolecular and Quantum Mechanics in drug design
Molecular and Quantum Mechanics in drug design
 
Denovo Drug Design
Denovo Drug DesignDenovo Drug Design
Denovo Drug Design
 
Structure based in silico virtual screening
Structure based in silico virtual screeningStructure based in silico virtual screening
Structure based in silico virtual screening
 
(Kartik Tiwari) Denovo Drug Design.pptx
(Kartik Tiwari) Denovo Drug Design.pptx(Kartik Tiwari) Denovo Drug Design.pptx
(Kartik Tiwari) Denovo Drug Design.pptx
 
Hansch and Free-Wilson QSAR Models
Hansch and Free-Wilson QSAR ModelsHansch and Free-Wilson QSAR Models
Hansch and Free-Wilson QSAR Models
 
Quantitative structure activity relationships
Quantitative structure  activity relationshipsQuantitative structure  activity relationships
Quantitative structure activity relationships
 

Semelhante a PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENT

pharmacophoremapping05-180503150916-converted.pptx
pharmacophoremapping05-180503150916-converted.pptxpharmacophoremapping05-180503150916-converted.pptx
pharmacophoremapping05-180503150916-converted.pptxashharnomani
 
Pharmacophore
PharmacophorePharmacophore
Pharmacophoreirecen
 
Pharmacophore mapping in Drug Development
Pharmacophore mapping in Drug DevelopmentPharmacophore mapping in Drug Development
Pharmacophore mapping in Drug DevelopmentMbachu Chinedu
 
in silico drug design and virtual screening technique
 in silico drug design and virtual screening technique in silico drug design and virtual screening technique
in silico drug design and virtual screening techniqueMO.SHAHANAWAZ
 
Applications Of Bioinformatics In Drug Discovery And Process
Applications Of Bioinformatics In Drug Discovery And ProcessApplications Of Bioinformatics In Drug Discovery And Process
Applications Of Bioinformatics In Drug Discovery And ProcessProf. Dr. Basavaraj Nanjwade
 
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...subasri1805
 
Significance of computational tools in drug discovery
Significance of computational tools in drug discoverySignificance of computational tools in drug discovery
Significance of computational tools in drug discoveryDrMopuriDeepaReddy
 
Cadd - Computer Aided Drug Design
Cadd - Computer Aided Drug DesignCadd - Computer Aided Drug Design
Cadd - Computer Aided Drug DesignZaid Wani
 
Pharmacophore Identification Programs.pptx
Pharmacophore Identification Programs.pptxPharmacophore Identification Programs.pptx
Pharmacophore Identification Programs.pptxAnkita Nishad
 
Drug discovery Using Bioinformatic
Drug discovery Using BioinformaticDrug discovery Using Bioinformatic
Drug discovery Using BioinformaticSuhad Jihad
 
Pharmacophore mapping.pptx
Pharmacophore mapping.pptxPharmacophore mapping.pptx
Pharmacophore mapping.pptxARIFULISLAM617
 
Various Computational Tools used in Drug Design
Various Computational Tools used in Drug DesignVarious Computational Tools used in Drug Design
Various Computational Tools used in Drug DesignFirujAhmed2
 
Pharmacophore modeling and docking techniques
Pharmacophore modeling and docking techniquesPharmacophore modeling and docking techniques
Pharmacophore modeling and docking techniqueskencha swathi
 

Semelhante a PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENT (20)

pharmacophoremapping05-180503150916-converted.pptx
pharmacophoremapping05-180503150916-converted.pptxpharmacophoremapping05-180503150916-converted.pptx
pharmacophoremapping05-180503150916-converted.pptx
 
CADD PRESENTAION.pptx
CADD PRESENTAION.pptxCADD PRESENTAION.pptx
CADD PRESENTAION.pptx
 
pharmacophore mapping
pharmacophore mapping pharmacophore mapping
pharmacophore mapping
 
Pharmacophore
PharmacophorePharmacophore
Pharmacophore
 
Pharmacophore mapping in Drug Development
Pharmacophore mapping in Drug DevelopmentPharmacophore mapping in Drug Development
Pharmacophore mapping in Drug Development
 
in silico drug design and virtual screening technique
 in silico drug design and virtual screening technique in silico drug design and virtual screening technique
in silico drug design and virtual screening technique
 
Applications Of Bioinformatics In Drug Discovery And Process
Applications Of Bioinformatics In Drug Discovery And ProcessApplications Of Bioinformatics In Drug Discovery And Process
Applications Of Bioinformatics In Drug Discovery And Process
 
CADD.pptx
CADD.pptxCADD.pptx
CADD.pptx
 
Cadd assignment 4 (sarita)
Cadd assignment 4 (sarita)Cadd assignment 4 (sarita)
Cadd assignment 4 (sarita)
 
Cadd
CaddCadd
Cadd
 
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...
drug designing- structure based designing,3D pharmacophore,pharmacophore mapp...
 
Significance of computational tools in drug discovery
Significance of computational tools in drug discoverySignificance of computational tools in drug discovery
Significance of computational tools in drug discovery
 
Drug design and toxicology
Drug design and toxicologyDrug design and toxicology
Drug design and toxicology
 
Cadd - Computer Aided Drug Design
Cadd - Computer Aided Drug DesignCadd - Computer Aided Drug Design
Cadd - Computer Aided Drug Design
 
Pharmacophore Identification Programs.pptx
Pharmacophore Identification Programs.pptxPharmacophore Identification Programs.pptx
Pharmacophore Identification Programs.pptx
 
Drug discovery Using Bioinformatic
Drug discovery Using BioinformaticDrug discovery Using Bioinformatic
Drug discovery Using Bioinformatic
 
Pharmacophore mapping.pptx
Pharmacophore mapping.pptxPharmacophore mapping.pptx
Pharmacophore mapping.pptx
 
Pharmacophore
PharmacophorePharmacophore
Pharmacophore
 
Various Computational Tools used in Drug Design
Various Computational Tools used in Drug DesignVarious Computational Tools used in Drug Design
Various Computational Tools used in Drug Design
 
Pharmacophore modeling and docking techniques
Pharmacophore modeling and docking techniquesPharmacophore modeling and docking techniques
Pharmacophore modeling and docking techniques
 

Mais de Shikha Popali

Steric parameters taft’s steric factor (es)
Steric parameters  taft’s steric factor (es)Steric parameters  taft’s steric factor (es)
Steric parameters taft’s steric factor (es)Shikha Popali
 
Stereochemistry in drug design
Stereochemistry in drug designStereochemistry in drug design
Stereochemistry in drug designShikha Popali
 
Bioanalytical method validation
Bioanalytical method validationBioanalytical method validation
Bioanalytical method validationShikha Popali
 
Antihypertensive drugs
Antihypertensive drugsAntihypertensive drugs
Antihypertensive drugsShikha Popali
 
Herbal ingredient hair and skin care
Herbal ingredient hair and skin careHerbal ingredient hair and skin care
Herbal ingredient hair and skin careShikha Popali
 
problem assso with oral cavity
problem assso with oral cavityproblem assso with oral cavity
problem assso with oral cavityShikha Popali
 
problems associated with skin[ as per Pharmaceutics]
problems associated with skin[ as per Pharmaceutics]problems associated with skin[ as per Pharmaceutics]
problems associated with skin[ as per Pharmaceutics]Shikha Popali
 
cosmetics and cosmeticals [department of pharmaceutics]
cosmetics and cosmeticals [department of pharmaceutics]cosmetics and cosmeticals [department of pharmaceutics]
cosmetics and cosmeticals [department of pharmaceutics]Shikha Popali
 
MUTUAL PRODRUG [PHARMACEUTICALS]
MUTUAL PRODRUG [PHARMACEUTICALS]MUTUAL PRODRUG [PHARMACEUTICALS]
MUTUAL PRODRUG [PHARMACEUTICALS]Shikha Popali
 
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]Shikha Popali
 
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]Shikha Popali
 
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]Shikha Popali
 
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDE
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDESynthetic reagent and applications OF ALUMINIUM ISOPROPOXIDE
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDEShikha Popali
 
PHASE TRANSFER CATALYSIS [PTC]
PHASE TRANSFER CATALYSIS [PTC] PHASE TRANSFER CATALYSIS [PTC]
PHASE TRANSFER CATALYSIS [PTC] Shikha Popali
 
SWERTIA CHIRATA NATURAL PRODUCT OF PHARMACEUTICALS
SWERTIA CHIRATA  NATURAL PRODUCT OF PHARMACEUTICALSSWERTIA CHIRATA  NATURAL PRODUCT OF PHARMACEUTICALS
SWERTIA CHIRATA NATURAL PRODUCT OF PHARMACEUTICALSShikha Popali
 
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]Shikha Popali
 
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)Shikha Popali
 
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]Shikha Popali
 
Dicyclohexylcarbodiimide [DCC]
Dicyclohexylcarbodiimide [DCC]Dicyclohexylcarbodiimide [DCC]
Dicyclohexylcarbodiimide [DCC]Shikha Popali
 
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDS
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDSCOMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDS
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDSShikha Popali
 

Mais de Shikha Popali (20)

Steric parameters taft’s steric factor (es)
Steric parameters  taft’s steric factor (es)Steric parameters  taft’s steric factor (es)
Steric parameters taft’s steric factor (es)
 
Stereochemistry in drug design
Stereochemistry in drug designStereochemistry in drug design
Stereochemistry in drug design
 
Bioanalytical method validation
Bioanalytical method validationBioanalytical method validation
Bioanalytical method validation
 
Antihypertensive drugs
Antihypertensive drugsAntihypertensive drugs
Antihypertensive drugs
 
Herbal ingredient hair and skin care
Herbal ingredient hair and skin careHerbal ingredient hair and skin care
Herbal ingredient hair and skin care
 
problem assso with oral cavity
problem assso with oral cavityproblem assso with oral cavity
problem assso with oral cavity
 
problems associated with skin[ as per Pharmaceutics]
problems associated with skin[ as per Pharmaceutics]problems associated with skin[ as per Pharmaceutics]
problems associated with skin[ as per Pharmaceutics]
 
cosmetics and cosmeticals [department of pharmaceutics]
cosmetics and cosmeticals [department of pharmaceutics]cosmetics and cosmeticals [department of pharmaceutics]
cosmetics and cosmeticals [department of pharmaceutics]
 
MUTUAL PRODRUG [PHARMACEUTICALS]
MUTUAL PRODRUG [PHARMACEUTICALS]MUTUAL PRODRUG [PHARMACEUTICALS]
MUTUAL PRODRUG [PHARMACEUTICALS]
 
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]
TITANIUM CHLORIDE [PHARMACEUTICAL REAGENT]
 
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]
OLIGONUCLEOTIDE THERAPY [ TECHNIQUES, APPLICATIONS]
 
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]
OXIDATION [PHARMACEUTICAL PROCESS CHEMISTRY]
 
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDE
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDESynthetic reagent and applications OF ALUMINIUM ISOPROPOXIDE
Synthetic reagent and applications OF ALUMINIUM ISOPROPOXIDE
 
PHASE TRANSFER CATALYSIS [PTC]
PHASE TRANSFER CATALYSIS [PTC] PHASE TRANSFER CATALYSIS [PTC]
PHASE TRANSFER CATALYSIS [PTC]
 
SWERTIA CHIRATA NATURAL PRODUCT OF PHARMACEUTICALS
SWERTIA CHIRATA  NATURAL PRODUCT OF PHARMACEUTICALSSWERTIA CHIRATA  NATURAL PRODUCT OF PHARMACEUTICALS
SWERTIA CHIRATA NATURAL PRODUCT OF PHARMACEUTICALS
 
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]
LIQUID CHROMATOGRAPHY- MASS SPECTROSCOPY[LC-MS]
 
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)
EVAPORATION (LIQUID CONVERSION INTO VAPOUR PRESSURE)
 
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]
Homogeneous catalysis [ MPHARM, MSC, BPHARM, BSC]
 
Dicyclohexylcarbodiimide [DCC]
Dicyclohexylcarbodiimide [DCC]Dicyclohexylcarbodiimide [DCC]
Dicyclohexylcarbodiimide [DCC]
 
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDS
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDSCOMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDS
COMPARATIVE EVALUATION OF DIFFERENT PARACETAMOL BRANDS
 

Último

HED Office Sohayok Exam Question Solution 2023.pdf
HED Office Sohayok Exam Question Solution 2023.pdfHED Office Sohayok Exam Question Solution 2023.pdf
HED Office Sohayok Exam Question Solution 2023.pdfMohonDas
 
How to Show Error_Warning Messages in Odoo 17
How to Show Error_Warning Messages in Odoo 17How to Show Error_Warning Messages in Odoo 17
How to Show Error_Warning Messages in Odoo 17Celine George
 
Human-AI Co-Creation of Worked Examples for Programming Classes
Human-AI Co-Creation of Worked Examples for Programming ClassesHuman-AI Co-Creation of Worked Examples for Programming Classes
Human-AI Co-Creation of Worked Examples for Programming ClassesMohammad Hassany
 
Patterns of Written Texts Across Disciplines.pptx
Patterns of Written Texts Across Disciplines.pptxPatterns of Written Texts Across Disciplines.pptx
Patterns of Written Texts Across Disciplines.pptxMYDA ANGELICA SUAN
 
Ultra structure and life cycle of Plasmodium.pptx
Ultra structure and life cycle of Plasmodium.pptxUltra structure and life cycle of Plasmodium.pptx
Ultra structure and life cycle of Plasmodium.pptxDr. Asif Anas
 
UKCGE Parental Leave Discussion March 2024
UKCGE Parental Leave Discussion March 2024UKCGE Parental Leave Discussion March 2024
UKCGE Parental Leave Discussion March 2024UKCGE
 
The basics of sentences session 10pptx.pptx
The basics of sentences session 10pptx.pptxThe basics of sentences session 10pptx.pptx
The basics of sentences session 10pptx.pptxheathfieldcps1
 
The Singapore Teaching Practice document
The Singapore Teaching Practice documentThe Singapore Teaching Practice document
The Singapore Teaching Practice documentXsasf Sfdfasd
 
Easter in the USA presentation by Chloe.
Easter in the USA presentation by Chloe.Easter in the USA presentation by Chloe.
Easter in the USA presentation by Chloe.EnglishCEIPdeSigeiro
 
Clinical Pharmacy Introduction to Clinical Pharmacy, Concept of clinical pptx
Clinical Pharmacy  Introduction to Clinical Pharmacy, Concept of clinical pptxClinical Pharmacy  Introduction to Clinical Pharmacy, Concept of clinical pptx
Clinical Pharmacy Introduction to Clinical Pharmacy, Concept of clinical pptxraviapr7
 
Quality Assurance_GOOD LABORATORY PRACTICE
Quality Assurance_GOOD LABORATORY PRACTICEQuality Assurance_GOOD LABORATORY PRACTICE
Quality Assurance_GOOD LABORATORY PRACTICESayali Powar
 
M-2- General Reactions of amino acids.pptx
M-2- General Reactions of amino acids.pptxM-2- General Reactions of amino acids.pptx
M-2- General Reactions of amino acids.pptxDr. Santhosh Kumar. N
 
Patient Counselling. Definition of patient counseling; steps involved in pati...
Patient Counselling. Definition of patient counseling; steps involved in pati...Patient Counselling. Definition of patient counseling; steps involved in pati...
Patient Counselling. Definition of patient counseling; steps involved in pati...raviapr7
 
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdf
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdfP4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdf
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdfYu Kanazawa / Osaka University
 
How to Make a Field read-only in Odoo 17
How to Make a Field read-only in Odoo 17How to Make a Field read-only in Odoo 17
How to Make a Field read-only in Odoo 17Celine George
 
CapTechU Doctoral Presentation -March 2024 slides.pptx
CapTechU Doctoral Presentation -March 2024 slides.pptxCapTechU Doctoral Presentation -March 2024 slides.pptx
CapTechU Doctoral Presentation -March 2024 slides.pptxCapitolTechU
 
Drug Information Services- DIC and Sources.
Drug Information Services- DIC and Sources.Drug Information Services- DIC and Sources.
Drug Information Services- DIC and Sources.raviapr7
 
CAULIFLOWER BREEDING 1 Parmar pptx
CAULIFLOWER BREEDING 1 Parmar pptxCAULIFLOWER BREEDING 1 Parmar pptx
CAULIFLOWER BREEDING 1 Parmar pptxSaurabhParmar42
 
In - Vivo and In - Vitro Correlation.pptx
In - Vivo and In - Vitro Correlation.pptxIn - Vivo and In - Vitro Correlation.pptx
In - Vivo and In - Vitro Correlation.pptxAditiChauhan701637
 

Último (20)

Prelims of Kant get Marx 2.0: a general politics quiz
Prelims of Kant get Marx 2.0: a general politics quizPrelims of Kant get Marx 2.0: a general politics quiz
Prelims of Kant get Marx 2.0: a general politics quiz
 
HED Office Sohayok Exam Question Solution 2023.pdf
HED Office Sohayok Exam Question Solution 2023.pdfHED Office Sohayok Exam Question Solution 2023.pdf
HED Office Sohayok Exam Question Solution 2023.pdf
 
How to Show Error_Warning Messages in Odoo 17
How to Show Error_Warning Messages in Odoo 17How to Show Error_Warning Messages in Odoo 17
How to Show Error_Warning Messages in Odoo 17
 
Human-AI Co-Creation of Worked Examples for Programming Classes
Human-AI Co-Creation of Worked Examples for Programming ClassesHuman-AI Co-Creation of Worked Examples for Programming Classes
Human-AI Co-Creation of Worked Examples for Programming Classes
 
Patterns of Written Texts Across Disciplines.pptx
Patterns of Written Texts Across Disciplines.pptxPatterns of Written Texts Across Disciplines.pptx
Patterns of Written Texts Across Disciplines.pptx
 
Ultra structure and life cycle of Plasmodium.pptx
Ultra structure and life cycle of Plasmodium.pptxUltra structure and life cycle of Plasmodium.pptx
Ultra structure and life cycle of Plasmodium.pptx
 
UKCGE Parental Leave Discussion March 2024
UKCGE Parental Leave Discussion March 2024UKCGE Parental Leave Discussion March 2024
UKCGE Parental Leave Discussion March 2024
 
The basics of sentences session 10pptx.pptx
The basics of sentences session 10pptx.pptxThe basics of sentences session 10pptx.pptx
The basics of sentences session 10pptx.pptx
 
The Singapore Teaching Practice document
The Singapore Teaching Practice documentThe Singapore Teaching Practice document
The Singapore Teaching Practice document
 
Easter in the USA presentation by Chloe.
Easter in the USA presentation by Chloe.Easter in the USA presentation by Chloe.
Easter in the USA presentation by Chloe.
 
Clinical Pharmacy Introduction to Clinical Pharmacy, Concept of clinical pptx
Clinical Pharmacy  Introduction to Clinical Pharmacy, Concept of clinical pptxClinical Pharmacy  Introduction to Clinical Pharmacy, Concept of clinical pptx
Clinical Pharmacy Introduction to Clinical Pharmacy, Concept of clinical pptx
 
Quality Assurance_GOOD LABORATORY PRACTICE
Quality Assurance_GOOD LABORATORY PRACTICEQuality Assurance_GOOD LABORATORY PRACTICE
Quality Assurance_GOOD LABORATORY PRACTICE
 
M-2- General Reactions of amino acids.pptx
M-2- General Reactions of amino acids.pptxM-2- General Reactions of amino acids.pptx
M-2- General Reactions of amino acids.pptx
 
Patient Counselling. Definition of patient counseling; steps involved in pati...
Patient Counselling. Definition of patient counseling; steps involved in pati...Patient Counselling. Definition of patient counseling; steps involved in pati...
Patient Counselling. Definition of patient counseling; steps involved in pati...
 
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdf
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdfP4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdf
P4C x ELT = P4ELT: Its Theoretical Background (Kanazawa, 2024 March).pdf
 
How to Make a Field read-only in Odoo 17
How to Make a Field read-only in Odoo 17How to Make a Field read-only in Odoo 17
How to Make a Field read-only in Odoo 17
 
CapTechU Doctoral Presentation -March 2024 slides.pptx
CapTechU Doctoral Presentation -March 2024 slides.pptxCapTechU Doctoral Presentation -March 2024 slides.pptx
CapTechU Doctoral Presentation -March 2024 slides.pptx
 
Drug Information Services- DIC and Sources.
Drug Information Services- DIC and Sources.Drug Information Services- DIC and Sources.
Drug Information Services- DIC and Sources.
 
CAULIFLOWER BREEDING 1 Parmar pptx
CAULIFLOWER BREEDING 1 Parmar pptxCAULIFLOWER BREEDING 1 Parmar pptx
CAULIFLOWER BREEDING 1 Parmar pptx
 
In - Vivo and In - Vitro Correlation.pptx
In - Vivo and In - Vitro Correlation.pptxIn - Vivo and In - Vitro Correlation.pptx
In - Vivo and In - Vitro Correlation.pptx
 

PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENT

  • 1. 1
  • 2. • CONCEPT OF PHARMACOPHORE • PHARMACOPHORE MAPPING • IDENTIFICATION OF PHARMACOPHORE FEATURE • CONFORMATIONAL SEARCH • INSILICO DRUG DESIGN • VIRTUAL SCREENING • PHARMACOPHORE BASED SCREENING 2
  • 3.  First introduced by Paul Heritich in 1990  A pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule.  It is the key features responsible for an activity (eg. Substrates, inhibitors)  A pharmacophore is a representation of generalized molecular features including;  3D (hydrophobic group, chaeged /ionisable group, hydrogen bond donar/ acceptor)  2D (substructure)  1D (physical & biological) H Aromatic HBA R HBD 3
  • 4. 4
  • 5.  Pharmacophore Mapping is the definition and placement of pharmacophoric features and the alignment techniques used to overlay 3D. Two somewhat distinct usages:  That substructure of a molecule that is responsible for its pharmacological activity (c.f. chromophore)  A set of geometrical constraints between specific functional groups that enable the molecule to have biological activity  The process of deriving pharmacophore is known as pharmacophore mapping. 5
  • 6. 6
  • 7. 7
  • 8. 1. Identifying common binding element that are responsible for the biological activity; 2. Generating potential conformations that active compound may adopt; and 3. Determining the 3D relationship between pharmacophore element in each conformation generated. 8
  • 9.  X-ray Crystallography  Structure Comparison of active compound  Automatic identification of pharmacophore 9
  • 10. Discovery studio : • Window ® and Linux® based protein modeling software. Produced by Accelrys software company, easy to use interface. Examples of the programs that perform pharmacophore based searches are • 3D search UNITY, • MACCS-3D and • ROCS. ROCS is using as shape based super position for identifying compound that have similar shaped. 10
  • 11.  X-ray Crystallography  Comparison of rigid & non rigid ligands 11
  • 12.  In Silico is an expression used to mean “performed on computer or via computer simulation.”  In Silico drug designing is defined as the identification of the drug target molecule by employing bioinformatics tools . 12
  • 14. 1.Structure-based (know receptor, don’t known ligands) • Relies on knowledge of the three dimensional structure of the biological target obtained through methods such as  x-ray crystallography  NMR spectroscopy.  homology modeling • Using the structure of the biological target, drugs that are predicted to bind with to the target may be designed using  interactive graphics  the intuition of a medicinal chemist.  automated computational procedures 14
  • 15. Ligand-based (don’t know receptor, known ligands Protein/ligand) • Relies on knowledge of other molecules that bind to the biological target of interest. • Used to derive a pharmacophore 15
  • 16. 16
  • 17. 17
  • 18.  Computational technique.  Producing large libraries of compound that docked in to the binding site using computer programme.  The goal is finding interesting new scaffolds rather than many hits.  Low hits rate are clearly very preferable. 18
  • 19.  Usually pharmacophore based search are done in two steps. • First the software checks whether the compound has the atom types or functional groups required by the pharmacophore, • than its checks whether the spatial arrangement of this element matches the query.  Flexible 3D searches identified a higher number of hits than rigid searches do. However flexible searches are more time consuming than rigid ones.  There are two main approaches for including conformational flexibility in to the search one is top generate a user defined number of representative conformation for each molecules when the database is to created, the other is to generate conformation during the search. 19
  • 20.  Pharmacophore model provide powerful filter tools for virtual screening even in case where the protein structure is not available, pharmacophore filter are much faster than docking approaches, and there for greatly reduce the number of compound subjected to the more expensive docking application.  Another interesting aspect of pharmacophore in virtual screening is 3D- pharmacophore diversity 20
  • 21.  Patrik G. L., an introduction to medicinal chemistry, 3rd edition, page no. 340-345  www.en.wikipedia.org  https://www.slideshare.net>GamitKinjal/pharmacophore- mapping-05  https://www.slideshare.net/mobile/chinexcee/pharmacophore- mapping-in-drug- development  http://m.authorstream.com/presentation/aSGuest126841- 1335009-pharmacophore-mapping/  https://www.slideshare.net/mobile/Deveshshukla 10/in-silico- drug-designing 21
  • 22. 22