In Silico Drug Design Book

In Silico Drug Design


  • Author : Kunal Roy
  • Publisher : Academic Press
  • Release Date : 2019-02-12
  • Genre: Business & Economics
  • Pages : 886
  • ISBN 10 : 9780128163771

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In Silico Drug Design Excerpt :

In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing

In Silico Drug Discovery and Design Book

In Silico Drug Discovery and Design


  • Author : Claudio N. Cavasotto
  • Publisher : CRC Press
  • Release Date : 2015-08-06
  • Genre: Medical
  • Pages : 558
  • ISBN 10 : 9781482217858

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In Silico Drug Discovery and Design Excerpt :

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita

In Silico Medicinal Chemistry Book

In Silico Medicinal Chemistry


  • Author : Nathan Brown
  • Publisher : Royal Society of Chemistry
  • Release Date : 2022-06-27
  • Genre: Uncategoriezed
  • Pages : null
  • ISBN 10 : 9781782621638

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In Silico Models for Drug Discovery Book

In Silico Models for Drug Discovery


  • Author : Sandhya Kortagere
  • Publisher : Humana Press
  • Release Date : 2013-04-09
  • Genre: Medical
  • Pages : 265
  • ISBN 10 : 1627033416

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In Silico Models for Drug Discovery Excerpt :

Infectious diseases caused by viruses, parasites, bacteria, and fungi are the number one cause of death worldwide. Although new technologies have improved diagnosis of infectious diseases, the efficacy of all known current anti-infective agents is threatened by the spread of drug-resistant forms of the pathogens. Hence, there remains an urgent need to develop anti-infective agents that target drug-resistant pathogens. In Silico Models for Drug Discovery presents a comprehensive look at the role in silico models play in understanding infectious diseases and in developing novel therapeutics to treat them. Written by leading experts in the field, chapters cover topics such as techniques to derive novel antimicrobial targets, methods of interpreting polypharmacology-based drug target networks, and molecular dynamics techniques used to compute binding energies of drugs to their target proteins, to name a few. Written in the successful Methods in Molecular BiologyTM series or in review article format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible, In Silico Models for Drug Discovery seeks to serve both professionals and novices involved in the study and treatment of infectious diseases.

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design


  • Author : Om Silakari
  • Publisher : Academic Press
  • Release Date : 2020-11-05
  • Genre: Business & Economics
  • Pages : 396
  • ISBN 10 : 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Excerpt :

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

In Silico Technologies in Drug Target Identification and Validation Book

In Silico Technologies in Drug Target Identification and Validation


  • Author : Darryl Leon
  • Publisher : CRC Press
  • Release Date : 2006-06-13
  • Genre: Medical
  • Pages : 504
  • ISBN 10 : 9781420015737

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In Silico Technologies in Drug Target Identification and Validation Excerpt :

The pharmaceutical industry relies on numerous well-designed experiments involving high-throughput techniques and in silico approaches to analyze potential drug targets. These in silico methods are often predictive, yielding faster and less expensive analyses than traditional in vivo or in vitro procedures. In Silico Technologies in Drug Target Identification and Validation addresses the challenge of testing a growing number of new potential targets and reviews currently available in silico approaches for identifying and validating these targets. The book emphasizes computational tools, public and commercial databases, mathematical methods, and software for interpreting complex experimental data. The book describes how these tools are used to visualize a target structure, identify binding sites, and predict behavior. World-renowned researchers cover many topics not typically found in most informatics books, including functional annotation, siRNA design, pathways, text mining, ontologies, systems biology, database management, data pipelining, and pharmacogenomics. Covering issues that range from prescreening target selection to genetic modeling and valuable data integration, In Silico Technologies in Drug Target Identification and Validation is a self-contained and practical guide to the various computational tools that can accelerate the identification and validation stages of drug target discovery and determine the biological functionality of potential targets more effectively. Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.

Conference on Drug Design and Discovery Technologies Book

Conference on Drug Design and Discovery Technologies


  • Author : Manikanta Murahari
  • Publisher : Royal Society of Chemistry
  • Release Date : 2019-11-20
  • Genre: Medical
  • Pages : 350
  • ISBN 10 : 9781788018623

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Conference on Drug Design and Discovery Technologies Excerpt :

This publication is based on peer-reviewed manuscripts from the 2019 Conference on Drug Design & Discovery Technologies (CDDT) held at Ramaiah University of Applied Sciences, India. Providing a wide range of up to date topics on the latest advancements in drug design and discovery technologies, this book ensures the reader receives a good understanding of the scope of the field. Aimed at scientists, students, regulators, academics and consultants throughout the world, this book is an ideal resource for anyone interested in the state of the art in drug design and discovery.

Frontiers in Computational Chemistry Book

Frontiers in Computational Chemistry


  • Author : Zaheer Ul-Haq
  • Publisher : Bentham Science Publishers
  • Release Date : 2017-02-22
  • Genre: Science
  • Pages : 330
  • ISBN 10 : 9781681081670

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Frontiers in Computational Chemistry Excerpt :

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

In Silico Modeling of Drugs Against Coronaviruses Book

In Silico Modeling of Drugs Against Coronaviruses


  • Author : Kunal Roy
  • Publisher : Unknown
  • Release Date : 2021
  • Genre: Coronavirus infections
  • Pages : 788
  • ISBN 10 : 1071613669

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In Silico Modeling of Drugs Against Coronaviruses Excerpt :

This essential volume explores a variety of tools and protocols of structure-based (homology modeling, molecular docking, molecular dynamics, protein-protein interaction network) and ligand-based (pharmacophore mapping, quantitative structure-activity relationships or QSARs) drug design for ranking and prioritization of candidate molecules in search of effective treatment strategy against coronaviruses. Beginning with an introductory section that discusses coronavirus interactions with humanity and COVID-19 in particular, the book then continues with sections on tools and methodologies, literature reports and case studies, as well as online tools and databases that can be used for computational anti-coronavirus drug research. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical detail and implementation advice that ensures high quality results in the lab. Comprehensive and timely, In Silico Modeling of Drugs Against Coronaviruses: Computational Tools and Protocols is an ideal reference for researchers working on the development of novel anti-coronavirus drugs for SARS-CoV-2 and for coronaviruses that will likely appear in the future.

Drug Discovery for Leishmaniasis Book

Drug Discovery for Leishmaniasis


  • Author : Carmen Gil
  • Publisher : Royal Society of Chemistry
  • Release Date : 2017-11-02
  • Genre: Uncategoriezed
  • Pages : 402
  • ISBN 10 : 9781782628897

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The Design and Development of Novel Drugs and Vaccines Book

The Design and Development of Novel Drugs and Vaccines


  • Author : Tarun Kumar Bhatt
  • Publisher : Academic Press
  • Release Date : 2021-01-21
  • Genre: Business & Economics
  • Pages : 308
  • ISBN 10 : 9780128214756

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The Design and Development of Novel Drugs and Vaccines Excerpt :

The Design and Development of Novel Drugs and Vaccines: Principles and Protocols presents both in silico methods and experimental protocols for vaccine and drug design and development, critically reviewing the most current research and emphasizing approaches and technologies that accelerate and lower the cost of product development. Sections review the technologies and approaches used to identify, characterize and establish a protein as a new drug and vaccine target, cover several molecular methods for in vitro studies of the desired target, and present various physiological parameters for in vivo studies. The book includes preclinical trials and research, along with information on FDA approval. Covers both in silico methods and experimental protocols for vaccine and drug development in a single, accessible volume Offers a holistic accounting of how developments in bioinformatics and large experimental datasets can be used in the development of vaccines and drugs Shows researchers the entire gamut of current therapies, ranging from computational inputs to animal studies Reviews the most current, cutting-edge research available on vaccine and drug design and development

Design of Hybrid Molecules for Drug Development Book

Design of Hybrid Molecules for Drug Development


  • Author : Michael Decker
  • Publisher : Elsevier
  • Release Date : 2017-04-05
  • Genre: Science
  • Pages : 352
  • ISBN 10 : 9780081011188

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Design of Hybrid Molecules for Drug Development Excerpt :

Design of Hybrid Molecules for Drug Development reviews the principles, advantages, and limitations involved with designing these groundbreaking compounds. Beginning with an introduction to hybrid molecule design and background as to their need, the book goes on to explore a range of important hybrids, with hybrids containing natural products, molecules containing NO- and H2S-donors, dual-acting compounds acting as receptor ligands and enzyme inhibitors, and the design of photoresponsive drugs all discussed. Drawing on practical case studies, the hybridization of molecules for development as treatments for a number of key diseases is then outlined, including the design of hybrids for Alzheimer's, cancer, and malaria. With its cutting-edge reviews of breaking developments in this exciting field, the book offers a novel approach for all those working in the design, development, and administration of drugs for a range of debilitating disorders. Highlights an approach unimpaired by the limitations of the classical search for lead structures - one of the core problems in modern drug development processes, making the content of high relevance for both academic and non-academic drug development processes Pulls together research and design techniques in a novel way to give researchers the best possible platform from which to review the approaches and techniques applied Compares the advantages and disadvantages of these compounds Includes the very latest developments, such as photoactivatable and photo-responsive drugs

Density Functional Theory Book

Density Functional Theory


  • Author : Daniel Glossman-Mitnik
  • Publisher : BoD – Books on Demand
  • Release Date : 2019-01-30
  • Genre: Science
  • Pages : 166
  • ISBN 10 : 9781789851670

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Density Functional Theory Excerpt :

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences


  • Author : Navneet Sharma
  • Publisher : Academic Press
  • Release Date : 2021-05-21
  • Genre: Business & Economics
  • Pages : 510
  • ISBN 10 : 9780128217474

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Excerpt :

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 the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics