In Silico Drug Design

In Silico Drug Design
Author: Kunal Roy
Publsiher: Academic Press
Total Pages: 886
Release: 2019-02-12
ISBN 10: 0128163771
ISBN 13: 9780128163771
Language: EN, FR, DE, ES & NL

In Silico Drug Design Book Review:

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 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
ISBN 10: 2889660575
ISBN 13: 9782889660575
Language: EN, FR, DE, ES & NL

In Silico Methods for Drug Design and Discovery Book Review:

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
ISBN 10: 1482217856
ISBN 13: 9781482217858
Language: EN, FR, DE, ES & NL

In Silico Drug Discovery and Design Book Review:

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

In Silico Medicinal Chemistry
Author: Nathan Brown
Publsiher: Royal Society of Chemistry
Total Pages: 232
Release: 2015-10-30
ISBN 10: 1782622608
ISBN 13: 9781782622604
Language: EN, FR, DE, ES & NL

In Silico Medicinal Chemistry Book Review:

Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.

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
ISBN 10: 0128205474
ISBN 13: 9780128205471
Language: EN, FR, DE, ES & NL

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

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 Lead Discovery

In Silico Lead Discovery
Author: Maria A. Miteva
Publsiher: Bentham Science Publishers
Total Pages: 193
Release: 2011
ISBN 10: 1608051420
ISBN 13: 9781608051427
Language: EN, FR, DE, ES & NL

In Silico Lead Discovery Book Review:

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

In Silico Drug Discovery and Design

In Silico Drug Discovery and Design
Author: Markus A. Lill
Publsiher: Unknown
Total Pages: 135
Release: 2013
ISBN 10: 9781909453029
ISBN 13: 1909453021
Language: EN, FR, DE, ES & NL

In Silico Drug Discovery and Design Book Review:

The sixteen chapters of this book summarize the current status and recent developments in computer-aided drug-design methodology. The book is organized into four sections, with the first dedicated to current methods for identifying potential hits for target proteins and predicting the binding affinity between protein and ligands

In Silico Medicinal Chemistry

In Silico Medicinal Chemistry
Author: Nathan Brown
Publsiher: Royal Society of Chemistry
Total Pages: 135
Release: 2021
ISBN 10: 1782621636
ISBN 13: 9781782621638
Language: EN, FR, DE, ES & NL

In Silico Medicinal Chemistry Book Review:

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
ISBN 10: 9781627033411
ISBN 13: 1627033416
Language: EN, FR, DE, ES & NL

In Silico Models for Drug Discovery Book Review:

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.

Computer Aided Drug Design

Computer Aided Drug Design
Author: Dev Bukhsh Singh
Publsiher: Springer Nature
Total Pages: 306
Release: 2020-10-09
ISBN 10: 9811568154
ISBN 13: 9789811568152
Language: EN, FR, DE, ES & NL

Computer Aided Drug Design Book Review:

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 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
ISBN 10: 1420015737
ISBN 13: 9781420015737
Language: EN, FR, DE, ES & NL

In Silico Technologies in Drug Target Identification and Validation Book Review:

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
ISBN 10: 1788018621
ISBN 13: 9781788018623
Language: EN, FR, DE, ES & NL

Conference on Drug Design and Discovery Technologies Book Review:

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.

In Silico Modeling of Drugs Against Coronaviruses

In Silico Modeling of Drugs Against Coronaviruses
Author: Kunal Roy
Publsiher: Humana
Total Pages: 788
Release: 2021-09-12
ISBN 10: 9781071613658
ISBN 13: 1071613650
Language: EN, FR, DE, ES & NL

In Silico Modeling of Drugs Against Coronaviruses Book Review:

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.

Multi Scale Approaches in Drug Discovery

Multi Scale Approaches in Drug Discovery
Author: Alejandro Speck-Planche
Publsiher: Elsevier
Total Pages: 238
Release: 2017-02-14
ISBN 10: 008101242X
ISBN 13: 9780081012420
Language: EN, FR, DE, ES & NL

Multi Scale Approaches in Drug Discovery Book Review:

Drug discovery is an expensive, time-consuming process and the modern drug discovery community is constantly challenged not only with discovering novel bioactive agents to combat resistance from known diseases and fight against new ones, but to do so in a way that is economically effective. Advances in both experimental and theoretical/computational methods envisage that the greatest challenges in drug discovery can be most successfully addressed by using a multi-scale approach, drawing on the specialties of a whole host of different disciplines. Multi-Scale Approaches to Drug Discovery furnishes chemists with the detail they need to identify drug leads with the highest potential before isolating and synthesizing them to produce effective drugs with greater swiftness than classical methods may allow. This significantly speeds up the search for more efficient therapeutic agents. After an introduction to multi-scale approaches outlining the need for and benefits of their use, the book goes on to explore a range of useful techniques and research areas, and their potential applications to this process. Profiling drug binding by thermodynamics, machine learning for predicting enzyme sub-classes, and multitasking models for computer-aided design and virtual compound screening are discussed, before the book goes on to review Alkaloid Menispermaceae leads, natural chemotherapeutic agents and methods for speeding up the design and virtual screening of therapeutic peptides. Flavonoids as multi-target compounds are then explored, before the book concludes with a review of Quasi-SMILES as a novel tool. Collecting together reviews and original research contributions written by leading experts in the field, Multi-Scale Approaches to Drug Discovery highlights cutting-edge approaches and practical examples of their implementation for those involved in the drug discovery process at many different levels. Using the combined knowledge of medicinal, computational, pharmaceutical and bio- chemists, it aims to support growth in the multi-scale approach to promote greater success in the development of new drugs. Offers practical guidance on ways to implement multiscale approaches for increased efficiency in drug discovery Draws on the experience of a highly skilled team of authors under the editorial guidance of one of the field's leading experts Includes cutting-edge techniques at the forefront of medicinal chemistry and drug discovery optimization

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
ISBN 10: 0128214759
ISBN 13: 9780128214756
Language: EN, FR, DE, ES & NL

The Design and Development of Novel Drugs and Vaccines Book Review:

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

Physico Chemical and Computational Approaches to Drug Discovery

Physico Chemical and Computational Approaches to Drug Discovery
Author: Javier Luque,Xavier Barril
Publsiher: Royal Society of Chemistry
Total Pages: 384
Release: 2012-03-31
ISBN 10: 1849735379
ISBN 13: 9781849735377
Language: EN, FR, DE, ES & NL

Physico Chemical and Computational Approaches to Drug Discovery Book Review:

Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design.

Frontiers in Drug Design and Discovery

Frontiers in Drug Design and Discovery
Author: Atta-ur- Rahman,Gary W. Caldwell, M. Iqbal Choudhary,Mark R. Player
Publsiher: Bentham Science Publishers
Total Pages: 644
Release: 2010-12-13
ISBN 10: 160805201X
ISBN 13: 9781608052011
Language: EN, FR, DE, ES & NL

Frontiers in Drug Design and Discovery Book Review:

"Frontiers in Drug Design and Discovery" is an Ebook series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists write contributions on all areas of rational drug design and drug discovery inclu

Drug Discovery and Development

Drug Discovery and Development
Author: Vishwanath Gaitonde,Partha Karmakar,Ashit Trivedi
Publsiher: BoD – Books on Demand
Total Pages: 164
Release: 2020-03-11
ISBN 10: 1789239753
ISBN 13: 9781789239751
Language: EN, FR, DE, ES & NL

Drug Discovery and Development Book Review:

The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.

Bioinformatics Techniques for Drug Discovery

Bioinformatics Techniques for Drug Discovery
Author: Aman Chandra Kaushik,Ajay Kumar,Shiv Bharadwaj,Ravi Chaudhary,Shakti Sahi
Publsiher: Springer
Total Pages: 57
Release: 2018-04-25
ISBN 10: 3319757326
ISBN 13: 9783319757322
Language: EN, FR, DE, ES & NL

Bioinformatics Techniques for Drug Discovery Book Review:

The application of bioinformatics approaches in drug design involves an interdisciplinary array of sophisticated techniques and software tools to elucidate hidden or complex biological data. This work reviews the latest bioinformatics approaches used for drug discovery. The text covers ligand-based and structure-based approaches for computer-aided drug design, 3D pharmacophore modeling, molecular dynamics simulation, the thermodynamics of ligand−receptor and ligand−enzyme association, thermodynamic characterization and optimization, and techniques for computational genomics and proteomics.

Frontiers in Drug Design Discovery

Frontiers in Drug Design   Discovery
Author: Atta-ur- Rahman,M. Iqbal Choudhary
Publsiher: Bentham Science Publishers
Total Pages: 318
Release: 2018-08-01
ISBN 10: 1681085828
ISBN 13: 9781681085821
Language: EN, FR, DE, ES & NL

Frontiers in Drug Design Discovery Book Review:

Frontiers in Drug Design and Discovery Volume 9 is a book series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists have contributed chapters focused on all areas of rational drug design and drug discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. This book series should prove to be of interest to all pharmaceutical scientists who are involved in research in drug design and discovery and who wish to keep abreast of rapid and important developments in the field. The ninth volume of this series brings together reviews covering topics related to the treatment of neoplasms, systems biology, respiratory diseases among others. Topics included in this volume are: -Prognostic biomarkers in prostate cancer -Chemoresistance in cancer cells -GPCRS in systems and synthetic biology -Mechanisms of action of ribavirin in different diseases -Carbon nanotubes and drug targets -The role of phosphatase I inhibitors in Minkowski spaces -Phosphodiesterase targeting for treating respiratory diseases