Quantitative Structure Activity Relationships QSAR and 3D-QSAR

Jan 24, 2012

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Introduction. AimsTo relate the biological activity of a series of compounds to their physicochemical parameters in a quantitative fashion using a mathematical formulaRequirementsQuantitative measurements for biological and physicochemical propertiesPhysicochemical Properties. Hydrophobicity of the moleculeHydrophobicity of substituentsElectronic properties of substituentsSteric properties of substituents.

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Quantitative Structure Activity Relationships QSAR and 3D-QSAR

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1. Quantitative Structure Activity Relationships QSAR and 3D-QSAR Chapter 18

Quantitative Structure- Activity Relationships (QSAR)

Quantitative Structure- Activity Relationships (QSAR) Rationale for QSAR Studies In drug design, in vitro potency addresses only part of the need; a successful drug must also be able to reach its target in the body while still in its active form.

1.86k views • 30 slides

Structure-Activity Relationships

Structure-Activity Relationships. Drug Design. Barbiturates - . pharmacological and structural class. usually administered as salts. Modifications. Uses: sedative hypnotic antianxiety. An Antiischemic, Bradycardic Therapeutic Agent. bradycardia - slowed heartbeat.

1.59k views • 23 slides

Quantitative Structure- Activity Relationships (QSAR)

Quantitative Structure- Activity Relationships (QSAR). Rationale for QSAR Studies. In drug design, in vitro potency addresses only part of the need; a successful drug must also be able to reach its target in the body while still in its active form.

2.12k views • 30 slides

OECD QSAR Toolbox v.2.2

Outlook. BackgroundObjectivesSpecific AimsTrend analysisThe exerciseWorkflow of the exercise. 19.07.2011. The OECD QSAR Toolbox for Grouping Chemicals into Categories . 2. This is a step-by-step presentation designed to take the user of the Toolbox through the workflow of a data filling exerci

925 views • 89 slides

Quantitative Structure-Activity Relationships (QSAR)

Quantitative Structure-Activity Relationships (QSAR).

1.47k views • 43 slides

Quantitative Structure-Activity Relationships QSAR

QSAR: Systematic approach to lead compound optimization. Assume drug action is related to the physical properties of the ligand. Historical Galileo Galilei (1564-1642) Richet (1893) Overton and Meyer (1890's) Ferguson. Applications of QSAR (Hansch Analysis). 1) Classification 2)

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Quantitative Structure Activity Relationship QSAR Study of Natural Estrogen-Like Isoflavonoids from Thai Medicinal Plant

Content. Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47DQSAR Study of the isolated isoflavonoids a

732 views • 34 slides

SAR vs QSAR or “is QSAR different from SAR”

SAR vs QSAR or “is QSAR different from SAR”. Joanna Jaworska Procer & Gamble, Brussels, Belgium and Nina Jeliazkova IPP, Bulgarian Academy of Sciences, Sofia, Bulgaria. SAR is supposed to be not quantitative concept SAR is based on the notion of “similarity” :

1.05k views • 21 slides

CHEMINFORMATICS AND QSAR

CHEMINFORMATICS AND QSAR. WHAT IS IT?. Cheminformatics , application of informatics to problems in the field of chemistry, for chemical screening and analysis in drug discovery

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Quantitative Structure-Activity Relationships Quantitative Structure-Property-Relationships

Quantitative Structure-Activity Relationships Quantitative Structure-Property-Relationships. QSAR/QSPR modeling. Alexandre Varnek Faculté de Chimie, ULP, Strasbourg, FRANCE. QSAR/QSPR models. Development Validation Application. Development QSAR models.

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Introduction Support Vector Regression QSAR Problems and Data SVMs for QSAR

Introduction Support Vector Regression QSAR Problems and Data SVMs for QSAR Linear Program Feature Selection Model Selection and Bagging Computational Results Discussion. Support Vector Regression. e -insensitive loss function. Quadratic SVMs with L 2 -norm.

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(Quantitative) Structure-Activity Relationships (Q)SAR

(Quantitative) Structure-Activity Relationships (Q)SAR. Why QSAR. Safety evaluation Alternative testing methods High throughput, efficiency Predictive value. What is QSAR. In silico toxicity testing “Machine learning” method Pattern recognition. Applications.

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Nanoparticles: unusual QSAR for unusual structure

Nanoparticles: unusual QSAR for unusual structure. Novoselska Natalia Bakhtiyor Rasulev, Agnieszka Gajewicz, Tomasz Puzyn, Jerzy Leszczynski, Kuzmin Viktor. Recent Nano-QSAR studies.

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More QSAR

More QSAR. QSAR equations form a quantitative connection between chemical structure and (biological) activity. Problems: Which descriptors to use How to test/validate QSAR equations (continued from lecture 5). Evaluating QSAR equations (I).

737 views • 36 slides

More QSAR

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Data Fusion and Auto-Fusion for Quantitative Structure-Activity Relationship (QSAR)

AUTO-FUSION DOMAIN. Bootstrap Resampling Replicates. RECON. Level 0 Data Alignment. Level 1 Feature Extraction. Level 2 Modeling. Level 3 MS* & PE*. PEST. Data 1. Data 1. Replicate 1. Human/ Computer Interface. Data Alignment. Data Alignment. Feature Extraction.

207 views • 1 slides

Quantitative Structure Activity Relationship (QSAR)

Quantitative Structure Activity Relationship (QSAR). Advanced Medicinal Chemistry ( Pharm 5219): Section A. Ref.: An Introduction to Medicinal Chemistry , 3 rd ed. 2005, G.L.Patrick , Oxford University press. Drug design: QSAR as a strategy.

2.42k views • 43 slides

IQF Framework for QSAR

Speciation and Metabolism. Molecular Initiating Events. Measurable System Effects. Adverse Outcomes. Parent Chemical. IQF Framework for QSAR. Systems Biology. Chemistry/ Biochemistry. QSAR. 1. Identify Plausible Molecular Initiating Events

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QSAR Prediction

Quantitative structure–activity relationship (QSAR) is a method to build computational models, which attempts to find a significant correlation in statistics between structure and function.

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QSAR Application Toolbox Workflow

QSAR Application Toolbox Workflow. Laboratory of Mathematical Chemistry, Bourgas University “Prof. Assen Zlatarov” Bulgaria. Outlook. Description General scheme and workflow Basic functionalities Forming categories. The regulatory context. Animal testing as last resort under REACH

1.85k views • 182 slides

Quantitative Structure Activity Relationships (QSAR)

Quantitative Structure Activity Relationships (QSAR). Prof. K. N. RAJINI KANTH M.Pharm .,(PhD) Head, Dept. of Pharmaceutical Analysis Chalapathi Institute of Pharmaceutical Sciences Chalapathi Nagar, Lam, Guntur. Modern drug discovery process. Target identification. Target validation.

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3D QSAR

https://www.profacgen.com/3D-QSAR.htm The research and development of therapeutic drugs is an expensive and time-consuming process. So far, many scientific methods have been applied for drug design, and one of the most popular approaches is computer-aided drug design (CADD). Taking advantage of computational techniques, the modeling of quantitative structure-activity relationships (QSAR) explores the relationship between chemical structures and biological activity of a given set of small molecules. The resulting QSAR models can be used to predict the activities of new chemicals, including affinities of ligands to their binding sites, inhibition constants, rate constants and others, based on certain structural features or with atomic, group or molecular properties, such as lipophilicity, polarizability, electronic and steric properties. As an extension to the classical QSAR approaches pioneered by Hansch and Free-Wilson, 3D-QSAR exploits the three-dimensional properties of the ligands to predict their biological activities using robust chemometric techniques such as PLS, G/PLS and ANN etc. This method can effectively guide the selection of promising compounds that need to be synthesized and predict the activity of those compounds leading to the structural optimization.

108 views • 5 slides

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