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Quantitative structure - activity relationship (QSAR) Why QSAR? costs – 800M$ to bring a new drug to market Patent life time is limited (generic drugs) Synthesis / Purification of compounds is expensive and time consume-able It is like find a needle in the haystack QSAR helps for focusing most promising drug candidates QSAR is a mathematical relationship between a “biological activity of a molecular system” and its “geometric and chemical characteristics”. Such relationships holds – Equations can be drawn up- some confidence to which should be Fit to the target QSAR what actually do? IDENTIFY AND QUANTIFY the Physico-chemical properties effect on Drug’s Biological activity Aims To relate the biological activity of a series of compounds to their physicochemical parameters in a quantitative fashion using a mathematical formula Requirements Quantitative measurements for biological and physicochemical properties Physicochemical Properties Hydrophobicity of the molecule Hydrophobicity of substituents Electronic properties of substituents Steric properties of substituents QSAR equations are only applicable to compounds in the same structural class (e.g. ethers) However, log Po is similar for anaesthetics of different structural classes (ca. 2.3) Structures with log P ca. 2.3 enter the CNS easily (e.g. potent barbiturates have a log P of approximately 2.0) Can alter log P value of drugs away from 2.0 to avoid CNS side effects Physical properties are measured for the molecule as a whole Properties are calculated using computer software No experimental constants or measurements are involved Properties are known as ‘Fields’ Steric field - defines the size and shape of the molecule Electrostatic field - defines electron rich/poor regions of molecule Hydrophobic properties are relatively unimportant No reliance on experimental values Can be applied to molecules with unusual substituents Not restricted to molecules of the same structural class Predictive capability Comparative molecular field analysis (CoMFA) - Tripos Build each molecule using modelling software Identify the active conformation for each molecule Identify the pharmacophore THANKING YOU
Quantitative structure - activity relationship (QSAR)
Quantitative structure - activity relationship (QSAR)
Eswaran Murugesan
QSAR Models Hansch, Free wilson and Bilinear models
Hansch and free wilson analysis
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nehla313
Steric parameters Taft's steric factor es
Steric parameters taft’s steric factor (es)
Steric parameters taft’s steric factor (es)
Shikha Popali
This is best for giving presentation in college on Qsar. It consists all important points concisely. An overview of drug designing.
QSAR Studies presentation
QSAR Studies presentation
Ashruti agrawal
THE DRUG DESIGN AND DEVELOPMENT BASED ON DRUG DISCOVERY ,HERE ITS NEED RATIONALE ARE EXPLAINED ALSO QSAR, MOLECULAR DOCKING ITS HISTORY NEED, STRUCTURE BASED DRUG DESIGN IN EASY WAY WE HAVE MENTIONED. THIS WILL MAKE READERS EASY TO COLLECT DATA AT A PLACE ALL OVER THIS IS FOR PHARMA STUDENTS, ACADEMICS, PROFESSIONL AND OST USEFUL FOR RESEARCHERS. THANK YOU HOPE YOU WILL LIKE AND SHARE
Drug design
Drug design
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Quantitative Structure Activity Relationships
QSAR
QSAR
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In this slide I covered the detailed about hansch analysis, Free-Wilson analysis, and Mixed approach. I also gave a detailed application for each points.
Hansch and Free-Wilson QSAR Models
Hansch and Free-Wilson QSAR Models
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Recommandé
Quantitative structure - activity relationship (QSAR) Why QSAR? costs – 800M$ to bring a new drug to market Patent life time is limited (generic drugs) Synthesis / Purification of compounds is expensive and time consume-able It is like find a needle in the haystack QSAR helps for focusing most promising drug candidates QSAR is a mathematical relationship between a “biological activity of a molecular system” and its “geometric and chemical characteristics”. Such relationships holds – Equations can be drawn up- some confidence to which should be Fit to the target QSAR what actually do? IDENTIFY AND QUANTIFY the Physico-chemical properties effect on Drug’s Biological activity Aims To relate the biological activity of a series of compounds to their physicochemical parameters in a quantitative fashion using a mathematical formula Requirements Quantitative measurements for biological and physicochemical properties Physicochemical Properties Hydrophobicity of the molecule Hydrophobicity of substituents Electronic properties of substituents Steric properties of substituents QSAR equations are only applicable to compounds in the same structural class (e.g. ethers) However, log Po is similar for anaesthetics of different structural classes (ca. 2.3) Structures with log P ca. 2.3 enter the CNS easily (e.g. potent barbiturates have a log P of approximately 2.0) Can alter log P value of drugs away from 2.0 to avoid CNS side effects Physical properties are measured for the molecule as a whole Properties are calculated using computer software No experimental constants or measurements are involved Properties are known as ‘Fields’ Steric field - defines the size and shape of the molecule Electrostatic field - defines electron rich/poor regions of molecule Hydrophobic properties are relatively unimportant No reliance on experimental values Can be applied to molecules with unusual substituents Not restricted to molecules of the same structural class Predictive capability Comparative molecular field analysis (CoMFA) - Tripos Build each molecule using modelling software Identify the active conformation for each molecule Identify the pharmacophore THANKING YOU
Quantitative structure - activity relationship (QSAR)
Quantitative structure - activity relationship (QSAR)
Eswaran Murugesan
QSAR Models Hansch, Free wilson and Bilinear models
Hansch and free wilson analysis
Hansch and free wilson analysis
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Qsar
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nehla313
Steric parameters Taft's steric factor es
Steric parameters taft’s steric factor (es)
Steric parameters taft’s steric factor (es)
Shikha Popali
This is best for giving presentation in college on Qsar. It consists all important points concisely. An overview of drug designing.
QSAR Studies presentation
QSAR Studies presentation
Ashruti agrawal
THE DRUG DESIGN AND DEVELOPMENT BASED ON DRUG DISCOVERY ,HERE ITS NEED RATIONALE ARE EXPLAINED ALSO QSAR, MOLECULAR DOCKING ITS HISTORY NEED, STRUCTURE BASED DRUG DESIGN IN EASY WAY WE HAVE MENTIONED. THIS WILL MAKE READERS EASY TO COLLECT DATA AT A PLACE ALL OVER THIS IS FOR PHARMA STUDENTS, ACADEMICS, PROFESSIONL AND OST USEFUL FOR RESEARCHERS. THANK YOU HOPE YOU WILL LIKE AND SHARE
Drug design
Drug design
Shikha Popali
Quantitative Structure Activity Relationships
QSAR
QSAR
Mahendra G S
In this slide I covered the detailed about hansch analysis, Free-Wilson analysis, and Mixed approach. I also gave a detailed application for each points.
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Hansch and Free-Wilson QSAR Models
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Relationship between hansch analysis and free wilson analysis
Relationship between hansch analysis and free wilson analysis
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STATISTICAL METHOD OF QSAR
STATISTICAL METHOD OF QSAR
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Pharmacophore modelling and docking techniques.pptx
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A quantitative structure-activity relationship (QSAR) correlates measurable or calculable physical or molecular properties to some specific biological activity in terms of an equation.
Quantitative structure activity relationships
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pharmacophore modeling in drug design
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THE PHARMACOPHORE MAPPING AND VIRTUAL SCRRENING , THESE PRESENTATION INCLUDES THE DEATIL ACCOUNT ON PHARMACOPHORE, MAPPING, ITS IDENTIFIATION FEATURES, ITS CONFORMATIONAL SEARCH, INSILICO DRUG DESIGN, VIRTUAL SCREENING, PHARMACOPHORE BASED SCREENING
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QSAR detail description pointwise includes substituent Hydrophobicity constant (pi), Hammett Substituent Constant (sigma), Steric Factors , Free Energy of Binding, Basic Assumption in QSAR , Free-Wilson Analysis,Hansch Analysis, Molecular docking strategies, Stages of Docking, Principal Component Analysis (PCA), CoMFA,
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This slide discusess the Principles and Applications of Structure Activity Relationship (SAR) in drug development and discovery
Principles and Applications of Structure Activity Relationship
Principles and Applications of Structure Activity Relationship
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PRESENTED BY: HARSHPAL SINGH WAHI, SHIKHA D. POPALI USEFUL FOR PHARMACY STUDENTS AND ACADEMICS, INDUSTRIALS FOR MOLECULE DEVELOPMENT, MODELING, DRUG DISCOVERY, COMPUTATIONAL TOOLS, MOLECULAR DOCKING ITS TYPES, FACTORS AFFECTING, DIFFERENT STAGES, QSAR ADVANTAGES, NEED
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this presentation has a lot of knowledge about molecular docking and it will help you to understand the insights of docking tools like AutoDock Vina.
docking
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Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)
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This presentation gives information on Physicochemical parameters and their role in Hansch analysis and Free Wilson analysis of QSAR.
QSAR applications: Hansch analysis and Free Wilson analysis, CADD
QSAR applications: Hansch analysis and Free Wilson analysis, CADD
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THE PRODRUG DESIGNING FOR NEW SELECTION AND FORMULATION OF DRUG COMPATIBLE WITH API I.E. ACTIVE PHARMACUTICAL INGREDIENT, AND ITS EFFECT WHICH SHOULD BE 0. THE DRUG COMBINED WITH API AND AVILABLE IN MARKET AND DRUGS NEED TO BE COMBINE ARE ALSO DISCUSSED WITH ITS STRUCTURE AND SAR, AND COVERED AS PER THE SYLLABUS OF PCI.
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In this presentation I included the Statistical parameter of QSAR Eg: Chemometric tools Quality Metrics and importance and its Application.
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Quantitative structure activity relationships
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PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENT
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QSAR detail description pointwise includes substituent Hydrophobicity constant (pi), Hammett Substituent Constant (sigma), Steric Factors , Free Energy of Binding, Basic Assumption in QSAR , Free-Wilson Analysis,Hansch Analysis, Molecular docking strategies, Stages of Docking, Principal Component Analysis (PCA), CoMFA,
Quantitative structure activity relationships
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PRESENTED BY: HARSHPAL SINGH WAHI, SHIKHA D. POPALI USEFUL FOR PHARMACY STUDENTS AND ACADEMICS, INDUSTRIALS FOR MOLECULE DEVELOPMENT, MODELING, DRUG DISCOVERY, COMPUTATIONAL TOOLS, MOLECULAR DOCKING ITS TYPES, FACTORS AFFECTING, DIFFERENT STAGES, QSAR ADVANTAGES, NEED
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THE PRODRUG DESIGNING FOR NEW SELECTION AND FORMULATION OF DRUG COMPATIBLE WITH API I.E. ACTIVE PHARMACUTICAL INGREDIENT, AND ITS EFFECT WHICH SHOULD BE 0. THE DRUG COMBINED WITH API AND AVILABLE IN MARKET AND DRUGS NEED TO BE COMBINE ARE ALSO DISCUSSED WITH ITS STRUCTURE AND SAR, AND COVERED AS PER THE SYLLABUS OF PCI.
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