In Silico Drug Design

In Silico Drug Design
Author: Kunal Roy
Publsiher: Academic Press
Total Pages: 886
Release: 2019-02-12
Genre: Business & Economics
ISBN: 9780128163771

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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

In Silico Drug Discovery and Design
Author: Claudio N. Cavasotto
Publsiher: CRC Press
Total Pages: 558
Release: 2015-08-06
Genre: Medical
ISBN: 9781482217858

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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 Methods for Drug Design and Discovery

In Silico Methods for Drug Design and Discovery
Author: Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko
Publsiher: Frontiers Media SA
Total Pages: 135
Release: 2020-10-09
Genre: Science
ISBN: 9782889660575

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In Silico Medicinal Chemistry

In Silico Medicinal Chemistry
Author: Nathan Brown
Publsiher: Royal Society of Chemistry
Total Pages: 135
Release: 2022
Genre: Electronic Book
ISBN: 9781782621638

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In Silico Models for Drug Discovery

In Silico Models for Drug Discovery
Author: Sandhya Kortagere
Publsiher: Humana Press
Total Pages: 265
Release: 2013-04-09
Genre: Medical
ISBN: 1627033416

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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

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design
Author: Om Silakari,Pankaj Kumar Singh
Publsiher: Academic Press
Total Pages: 396
Release: 2020-11-05
Genre: Business & Economics
ISBN: 9780128205471

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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

In Silico Technologies in Drug Target Identification and Validation
Author: Darryl Leon,Scott Markel
Publsiher: CRC Press
Total Pages: 504
Release: 2006-06-13
Genre: Medical
ISBN: 9781420015737

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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

Conference on Drug Design and Discovery Technologies
Author: Manikanta Murahari,Lakshmi Sundar,Soma Chaki,Vasanthanathan Poongavanam,Pritesh Bhat,Usha Y Nayak
Publsiher: Royal Society of Chemistry
Total Pages: 350
Release: 2019-11-20
Genre: Medical
ISBN: 9781788018623

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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.

The Design and Development of Novel Drugs and Vaccines

The Design and Development of Novel Drugs and Vaccines
Author: Tarun Kumar Bhatt,Surendra Nimesh
Publsiher: Academic Press
Total Pages: 308
Release: 2021-01-21
Genre: Business & Economics
ISBN: 9780128214756

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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

Computer Aided Drug Design

Computer Aided Drug Design
Author: Dev Bukhsh Singh
Publsiher: Springer Nature
Total Pages: 306
Release: 2020-10-09
Genre: Medical
ISBN: 9789811568152

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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 also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.

In Silico Modeling of Drugs Against Coronaviruses

In Silico Modeling of Drugs Against Coronaviruses
Author: Kunal Roy
Publsiher: Unknown
Total Pages: 788
Release: 2021
Genre: Coronavirus infections
ISBN: 1071613669

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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.

Design of Hybrid Molecules for Drug Development

Design of Hybrid Molecules for Drug Development
Author: Michael Decker
Publsiher: Elsevier
Total Pages: 352
Release: 2017-04-05
Genre: Science
ISBN: 9780081011188

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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

In Silico Lead Discovery

In Silico Lead Discovery
Author: Maria A. Miteva
Publsiher: Bentham Science Publishers
Total Pages: 193
Release: 2011
Genre: Science
ISBN: 9781608051427

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Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf

Rational Drug Design

Rational Drug Design
Author: Thomas Mavromoustakos,Tahsin F. Kellici
Publsiher: Humana
Total Pages: 465
Release: 2018-07-24
Genre: Medical
ISBN: 1493986295

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This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers through amyloid deposits, Saturation Transfer Difference (STD) NMR, methods on bioguided design, the importance of lipophilicity in drug design, ADMET, FRET, structural biology, and homology modeling. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences
Author: Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publsiher: Academic Press
Total Pages: 510
Release: 2021-05-21
Genre: Business & Economics
ISBN: 9780128217474

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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