drug design
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A drug is defined as any substance that causes a physiological change in the body when introduced through various routes of administration. Drug design is the process of discovering new drugs based on knowledge of a biological target. De novo drug design is a continuous process that uses the 3D structure of a receptor to design new molecules that can bind to and modulate the target. It involves determining the structures of lead targets and complexes and using molecular modeling tools to modify lead compounds. Various computational methods exist for de novo drug design, including growing, linking, lattice-based sampling and molecular dynamics-based approaches.
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This document discusses computer aided drug design (CADD) as a modern tool for drug discovery. It begins by explaining the history and definition of CADD, then outlines the various stages and techniques used, including ligand-based design, structure-based design, molecular docking, and de novo design. Examples of approved drugs discovered through CADD are also provided. The document aims to explain how CADD can help streamline drug discovery by saving time and costs compared to traditional methods.
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La fundición es el proceso de fabricar piezas metálicas u de plástico fundiendo un material y vertiéndolo en un molde donde se solidifica. Existen diferentes tipos de moldes como moldes en banco para piezas pequeñas, moldes de piso para piezas grandes y moldes de fosa para piezas extremadamente grandes. La producción es más económica cuando se realiza en grandes cantidades, especialmente de piezas pequeñas. Los moldes pueden ser de madera, yeso, arena u otros materiales y deben tener exactamente las características del modelo
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Similar to drug design
Significance of computational tools in drug discovery
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
Caddfinal 170310151334
Computer aided drug design uses computational methods to facilitate the design and discovery of new therapeutic solutions. There are two main types of drug design - ligand-based which relies on knowledge of molecules that bind to the target, and structure-based which relies on the 3D structure of the target. The main steps in structure-based design are target selection, binding site identification, virtual screening through docking programs to identify potential drug candidates, and scoring functions to rank candidates by predicted binding affinity. Computational tools are widely used in various stages of the drug design process, including databases for compounds and proteins, molecular modeling and homology modeling, docking software, and programs for properties like ADME/Toxicity prediction.
Computer aided drug design(CADD)
Computer aided drug design uses computational methods to facilitate the design and discovery of new therapeutic solutions. There are two main types of drug design - ligand-based which relies on knowledge of molecules that bind to the target, and structure-based which relies on the 3D structure of the target. The main steps in structure-based design are target selection, binding site identification, molecular docking to predict how ligands bind to the target, and scoring to evaluate interactions. Computational tools are used for databases, molecular modeling, docking, screening, and predicting absorption and toxicity properties. These tools help speed up the drug design process and make it more efficient.
Denovo
This document discusses de novo drug design, which involves using a target receptor's 3D structure to design new molecules that can interact with it, without relying on existing leads. The key steps of computer-based de novo design are generating primary constraints from the receptor, deriving interaction sites in the binding pocket, building up ligand structures using methods like growing and linking fragments, scoring the ligands to evaluate binding affinity, and applying secondary constraints related to drug properties. Successful applications of de novo design include HIV protease inhibitors and COMT inhibitors.
DD.pptx
Computer aided drug design uses computational methods to help design new drug molecules. It involves identifying targets related to a disease process and then designing molecules that will optimally bind to and modulate the target. There are two main approaches - ligand based drug design which relies on knowledge of molecules that already bind the target, and structure based drug design which uses the three dimensional structure of the target. Computational tools are used throughout the drug design process for tasks like molecular modeling, binding site prediction, virtual screening, and evaluating properties like absorption and toxicity. These tools help speed up the drug design process and make it more efficient.
1
This document discusses strategies for drug repurposing to treat COVID-19. It begins with an introduction to COVID-19 and issues with conventional drug development. It then covers drug repurposing approaches like in silico screening using molecular docking and dynamics simulations to identify existing drugs that may bind virus targets. Examples of drugs being repurposed for COVID-19 that are in clinical trials are mentioned, including remdesivir, hydroxychloroquine, and favipiravir. Overall strategies for drug repurposing including computational methods and examples of their application to COVID-19 are summarized.
Pharmacophore mapping in Drug Development
Pharmocophores are set of functional group constraints responsible for the pharmacological activity of a compound.
cadd-191129134050 (1).pptx
Drug discovery is an expensive and lengthy process involving high costs and extensive testing over 10-15 years. Computer-aided drug design techniques like molecular modeling, virtual screening, and quantitative structure-activity relationships (QSAR) are helping to improve the drug discovery process. Molecular docking uses computer models to predict how drug molecules bind to their protein targets. Key steps in docking include target and ligand preparation, docking simulations, and analysis of results. Factors like intermolecular forces, flexibility, and binding site selection influence docking accuracy. QSAR analyses seek mathematical correlations between compound structures and their biological activities to enable prediction of new candidates.
Denovo Drug Design
1) De novo drug design involves generating new drug molecules from scratch based on the 3D structure of the target receptor.
2) It uses molecular modeling tools to modify lead compounds to better interact with the receptor's binding site.
3) The process involves defining interaction sites on the receptor, generating potential drug molecules, scoring them based on their fit with the receptor, and using search algorithms to refine candidates.
DENOVO DRUG DESIGN AS PER PCI SYLLABUS
There are several approaches to drug discovery including modifying known molecules, combining drugs, screening natural sources, identifying new drug targets, and rational drug design. A lead compound is used as a starting point for optimization. Databases contain chemical compounds that can be searched to find potential drug candidates. Structure-based drug design uses the 3D structure of the target to search databases and design new molecules. De novo drug design involves determining the target structure and designing new molecules without existing leads through molecular modeling and computer programs.
DENOVO DRUG DESIGN AS PER PCI SYLLABUS M.PHARM
THE DENONO THE DRUG DEVELOPMENT AND DESIGNING TECHNIQUE BASED ON STRUCTURES AND ITS RULES ARE ALSO COVERED HERE , MOLECULAR DYNAMICS.
COMPUTATIONAL MODELING OF DRUG DISPOSITION.pptx
Computational modelling of drug disposition is the integral part of computer aided drug design. different kinds of tools being used in the prediction of drug disposition in human body. This topic in the CADD explains the details about the drug disposition, active transporters and tools.
Historically, drug discovery has focused almost exclusively on efficacy and selectivity against the biological target.
As a result, nearly half of drug candidates fail at phase II and phase III clinical trials because of undesirable drug pharmacokinetics properties, including absorption, distribution, metabolism, excretion, and toxicity (ADMET).
The pressure to control the escalating cost of new drug development has changed the paradigm since the mid-1990s. To reduce the attrition rate at more expensive later stages, in vitroevaluation of ADMET properties in the early phase of drug discovery has been widely adopted.Many high-throughput in vitro ADMET property screening assays have been developed and applied successfully .
For example, Caco-2 and MDCK cell monolayers are widely used to simulate membrane permeability as an in vitro estimation of in vivo absorption.
These in vitro results have enabled the training of in silico models, which could be applied to predict the ADMET properties of compounds even before they are synthesized.
(Kartik Tiwari) Denovo Drug Design.pptx
Hygia Institute of Pharmaceutical Education and Research provides information on drug design. There are two main types of drug design: ligand-based which relies on existing molecules that bind to the target, and structure-based which relies on the 3D structure of the target. De-novo drug design uses the 3D structure of the receptor to design new molecules and involves optimizing ligands to fit the receptor's active site properties. LUDI software aids de-novo design through identifying interaction sites in the receptor, fitting molecular fragments, and linking fragments together to form new drug candidates.
Computational modelling of drug disposition
computational modelling of drug disposition is the integral part of computer aided drug design. different kinds of tools being used in the prediction of drug disposition in human body. This topic in the CADD explains the details about the drug disposition, active transporters and tools.
Bioinformatics role in Pharmaceutical industries
Bioinformatics plays a key role in the pharmaceutical industry by enabling target identification of diseases, rational drug design, compound refinement, and other processes. It facilitates identifying target diseases and compounds, detecting molecular bases of diseases, designing drugs, refining compounds, and testing drug solubility and effects. Bioinformatics supports various stages of drug development including formulation, crystallization determination, polymer modeling, and testing before human use. Its integration into the pharmaceutical industry supports drug discovery, healthcare advances, and realizing the promises of projects like the Human Genome Project.
Drug design
The document discusses lead identification and optimization in drug design. It describes the general drug discovery process which includes target validation, assay development, high-throughput screening, hit to lead identification, and lead optimization stages. Lead optimization is one of the most important steps and involves modifying lead compounds to improve potency, selectivity, and pharmacokinetic parameters. Structure-based and ligand-based drug design approaches are used, along with in silico tools to predict properties like toxicity and ensure drug-likeness. Key steps in structure-based design include identifying the binding site and growing fragments in an iterative process until an optimized lead is obtained.
structure based drug design ppt
The document discusses structure-based drug design and molecular docking. It begins with introductions to drug design, drug targets, and structure-based drug design. It then describes molecular docking as a technique to predict how small molecules bind to protein targets by calculating binding affinities. The document outlines the docking process, including generating a protein's molecular surface, matching ligand and protein atoms to determine potential orientations, and scoring docked poses to identify favorable interactions. It also discusses using docking for virtual screening to identify potential drug leads from compound libraries.
Structure based drug design
The document discusses structure-based drug design (SBDD). It first provides background on drug design and SBDD. It then describes some key aspects of SBDD, including using the 3D structure of the biological target obtained from techniques like X-ray crystallography and NMR spectroscopy. It also discusses ligand-based and receptor-based drug design approaches. The document then outlines the typical steps involved in SBDD, including target selection, ligand selection, target preparation, docking, evaluating results, and discusses some molecular docking techniques and scoring functions used to predict binding.
Presentation on rational drug design converted
Presentation on rational drug design convertedB V V S Hanagal Shri Kumareshwar College of Pharmacy, Bagalkote
Rational drug design involves identifying a biological target related to a disease, determining the target's structure and function, and designing drug molecules that interact with the target in a beneficial way. Key aspects of rational drug design include using computational tools to model protein targets based on their 3D structure, designing drugs that complement the target's active site, and generating new drug leads through database searching and de novo design methods. The goal is to develop effective medications in a time and cost efficient manner by applying knowledge of a drug target's molecular properties.Similar to drug design (20)
Significance of computational tools in drug discovery
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4. Differentiate between intervals and segments
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2. Chapter 9, Human Physiology - From Cells to Systems, Lauralee Sherwood, 9th edition
3. Chapter 29, Ganong’s Review of Medical Physiology, 26th edition
4. Electrocardiogram, StatPearls - https://www.ncbi.nlm.nih.gov/books/NBK549803/
5. ECG in Medical Practice by ABM Abdullah, 4th edition
6. Chapter 3, Cardiology Explained, https://www.ncbi.nlm.nih.gov/books/NBK2214/
7. ECG Basics, http://www.nataliescasebook.com/tag/e-c-g-basics
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drug design
- 2. INTRODUCTION A drug is any substance that, when inhaled, injected, smoked, consumed, absorbed via a patch on the skin, or dissolved under the tongue, causes a physiological change in the body SINHGAD COLLEGE OF PHARMACY 2
- 3. Drug design, is the inventive process of finding new medications based on the knowledge of a biological target SINHGAD COLLEGE OF PHARMACY 3
- 4. SINHGAD COLLEGE OF PHARMACY 4
- 5. SINHGAD COLLEGE OF PHARMACY 5
- 6. X-ray crystallography NMR Spectroscopy SINHGAD COLLEGE OF PHARMACY 6
- 7. SINHGAD COLLEGE OF PHARMACY 7
- 8. SINHGAD COLLEGE OF PHARMACY 8
- 9. Structure-based Drug Design (SBDD) Molecular Biology & Protein Chemistry 3D Structure Determination of Target and Target-Ligand Complex Modelling Structure Analysis and Compound Design Biological Testing Synthesis of New Compounds If promising Pre-Clinical Studies Drug Design Cycle Natural ligand / Screening SINHGAD COLLEGE OF PHARMACY 9
- 10. To identify potential lead compounds from a large dataset SINHGAD COLLEGE OF PHARMACY 10
- 11. SINHGAD COLLEGE OF PHARMACY 11
- 12. SINHGAD COLLEGE OF PHARMACY 12
- 13. De novo drug design is an continual process in which the three-dimensional structure of the receptor is used to design newer molecules. It involves structure determination of the lead target complexes and the design of lead modifications using molecular modeling tools SINHGAD COLLEGE OF PHARMACY 13
- 14. SINHGAD COLLEGE OF PHARMACY 14
- 15. Growing Linking Lattice Based sampling Molecular dynamics based methods SINHGAD COLLEGE OF PHARMACY 15
- 16. GROWING SINHGAD COLLEGE OF PHARMACY 16
- 17. Linking SINHGAD COLLEGE OF PHARMACY 17
- 18. LINKING SINHGAD COLLEGE OF PHARMACY 18
- 19. Lattice based method The lattice is placed in the binding site, and atoms around key interaction sites are joined using the shortest path. Then various iterations, each of which includes translation, rotation or mutation of atoms, are guided by a potential energy function, eventually leading to a target molecule. SINHGAD COLLEGE OF PHARMACY 19
- 20. SINHGAD COLLEGE OF PHARMACY 20
- 21. Molecular Dynamics Methods The building blocks are initially randomly placed and then by MD simulations allowed to rearrange. After each rearrangement certain bonds were broken and the process repeated. During this procedure high scoring structures were stored for later evaluation. SINHGAD COLLEGE OF PHARMACY 21
- 22. SCORING • Each solution should be tested to decide which is the most promising. This is called as scoring. • Programs such as LEGEND18, LUDI19, Leap-Frog16, SPROUT20, HOOK21, and PRO-LIGAND22 attempt this using different scoring techniques • These scoring functions vary from simple steric constraints and H-bond placement to explicit force fields and empirical or knowledge-based scoring methods. 22SINHGAD COLLEGE OF PHARMACY
- 23. METHOD PROGRAMS AVAILABLE Site point connection method LUDI Fragment connection method SPLICE, NEW LEAD, PRO-LIGAND Sequential build up methods LEGEND, GROW, SPORUT Random connection and disconnection methods CONCEPTS, CONCERTS, MCDNLG SINHGAD COLLEGE OF PHARMACY 23
- 24. Examples of Drugs Designed by Structure-Based Methods INHIBITOR TARGET DISEASE HUMAN RENIN ANTI HYPERTENSION COLLAGENASE AND STROMELYSIN ANTICANCER ,ANTIARTHRITIS PURINE NUCLEOTIDE PHOSPHORYLASE ANTIDEPRESSANT THYMIDYLATE SYNTHASE ANTIPROLIFERATION SINHGAD COLLEGE OF PHARMACY 24
- 25. • Although a relatively new design method, de novo design will play an ever-increasing role in modern drug design. • Though yet not able to automatically generate viable drugs by itself, it is able to give rise to novel and often unexpected drugs 25 SINHGAD COLLEGE OF PHARMACY
- 26. SINHGAD COLLEGE OF PHARMACY 26
- 27. SINHGAD COLLEGE OF PHARMACY 27