Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

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  • Author : Om Silakari
  • Publisher : Academic Press
  • Pages : 396 pages
  • ISBN : 0128205474
  • Rating : 4/5 from 21 reviews
CLICK HERE TO GET THIS BOOKConcepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design
  • Author : Om Silakari,Pankaj Kumar Singh
  • Publisher : Academic Press
  • Release : 05 November 2020
GET THIS BOOKConcepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets.

Molecular Docking for Computer-Aided Drug Design

Molecular Docking for Computer-Aided Drug Design
  • Author : S. Mohane Coumar
  • Publisher : Academic Press
  • Release : 17 February 2021
GET THIS BOOKMolecular Docking for Computer-Aided Drug Design

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences
  • Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
  • Publisher : Academic Press
  • Release : 21 May 2021
GET THIS BOOKChemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening
  • Author : Alexandre Varnek,Alex Tropsha
  • Publisher : Royal Society of Chemistry
  • Release : 24 May 2022
GET THIS BOOKChemoinformatics Approaches to Virtual Screening

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in

Molecular Modeling in Drug Design

Molecular Modeling in Drug Design
  • Author : Rebecca Wade,Outi Salo-Ahen
  • Publisher : MDPI
  • Release : 26 March 2019
GET THIS BOOKMolecular Modeling in Drug Design

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight

Quantitative Molecular Pharmacology and Informatics in Drug Discovery

Quantitative Molecular Pharmacology and Informatics in Drug Discovery
  • Author : Michael Lutz,Terry Kenakin
  • Publisher : John Wiley & Sons
  • Release : 10 January 2000
GET THIS BOOKQuantitative Molecular Pharmacology and Informatics in Drug Discovery

Quantitative Molecular Pharmacology and Informatics in Drug Discovery Michael Lutz, Section Head, Cheminformatics Group and Terry Kenakin, Principal Research Scientist, Glaxo Wellcome Research and Development, Research Triangle Park, NC, USA Quantitative Molecular Pharmacology and Informatics in Drug Discovery combines pharmacology, genetics and statistics to provide a complete guide to the modern drug discovery process. The book discusses the pharmacology of drug testing and provides a detailed description of the statistical methods used to analyze the resulting data. Application of genetic

Chemoinformatics

Chemoinformatics
  • Author : Thomas Engel,Johann Gasteiger
  • Publisher : John Wiley & Sons
  • Release : 10 December 2018
GET THIS BOOKChemoinformatics

This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not

Computer-Aided Drug Design

Computer-Aided Drug Design
  • Author : Dev Bukhsh Singh
  • Publisher : Springer Nature
  • Release : 09 October 2020
GET THIS BOOKComputer-Aided Drug Design

This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book

Drug Repurposing

Drug Repurposing
  • Author : Farid A. Badria
  • Publisher : BoD – Books on Demand
  • Release : 02 December 2020
GET THIS BOOKDrug Repurposing

Drug repurposing or drug repositioning is a new approach to presenting new indications for common commercial and clinically approved existing drugs. For example, chloroquine, an old antimalarial drug, showed promising results for treating COVID-19, interfering with MDR in several types of cancer, and chemosensitizing human leukemic cells.This book focuses on the hypothesis, risk/benefits, and economic impacts of drug repurposing on drug discovery in dermatology, infectious diseases, neurological disorders, cancer, and orphan diseases. It brings together up-to-date research to

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
  • Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
  • Publisher : Academic Press
  • Release : 03 March 2015
GET THIS BOOKUnderstanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward

Advances in Protein Molecular and Structural Biology Methods

Advances in Protein Molecular and Structural Biology Methods
  • Author : Timir Tripathi,Vikash Kumar Dubey
  • Publisher : Academic Press
  • Release : 14 January 2022
GET THIS BOOKAdvances in Protein Molecular and Structural Biology Methods

Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied

Structural Bioinformatics: Applications in Preclinical Drug Discovery Process

Structural Bioinformatics: Applications in Preclinical Drug Discovery Process
  • Author : C. Gopi Mohan
  • Publisher : Springer
  • Release : 10 January 2019
GET THIS BOOKStructural Bioinformatics: Applications in Preclinical Drug Discovery Process

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores

Chemoinformatics in Drug Discovery

Chemoinformatics in Drug Discovery
  • Author : Tudor I. Oprea
  • Publisher : John Wiley & Sons
  • Release : 06 March 2006
GET THIS BOOKChemoinformatics in Drug Discovery

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design
  • Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
  • Publisher : Frontiers Media SA
  • Release : 05 February 2019
GET THIS BOOKChemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches.

3D QSAR in Drug Design

3D QSAR in Drug Design
  • Author : Hugo Kubinyi,Gerd Folkers,Yvonne C. Martin
  • Publisher : Springer Science & Business Media
  • Release : 11 April 2006
GET THIS BOOK3D QSAR in Drug Design

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the