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 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: 329
Release: 2021
ISBN 10: 1782621636
ISBN 13: 9781782621638
Language: EN, FR, DE, ES & NL

In Silico Medicinal Chemistry Book Review:

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: 329
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 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 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.

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.

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

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.

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.

Drug Discovery and Evaluation

Drug Discovery and Evaluation
Author: H. Gerhard Vogel
Publsiher: Springer Science & Business Media
Total Pages: 889
Release: 2006-01-01
ISBN 10: 9783540256380
ISBN 13: 3540256385
Language: EN, FR, DE, ES & NL

Drug Discovery and Evaluation Book Review:

This book is a landmark in the continuously changing world of drugs. It is essential reading for scientists and managers in the pharmaceutical industry who are involved in drug finding, drug development and decision making in the development process.

Virtual Drug Design

Virtual Drug Design
Author: Daniela Schuster,Honglin Li
Publsiher: Frontiers Media SA
Total Pages: 329
Release: 2020-01-13
ISBN 10: 2889633594
ISBN 13: 9782889633593
Language: EN, FR, DE, ES & NL

Virtual Drug Design Book Review:

In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.

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
Publsiher: Frontiers Media SA
Total Pages: 329
Release: 2019-02-05
ISBN 10: 2889457443
ISBN 13: 9782889457441
Language: EN, FR, DE, ES & NL

Chemoinformatics Approaches to Structure and Ligand Based Drug Design Book Review:

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. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

A Practical Guide to Rational Drug Design

A Practical Guide to Rational Drug Design
Author: Sun Hongmao
Publsiher: Woodhead Publishing
Total Pages: 292
Release: 2015-10-05
ISBN 10: 0081001053
ISBN 13: 9780081001059
Language: EN, FR, DE, ES & NL

A Practical Guide to Rational Drug Design Book Review:

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

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

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates
Author: Jujjvarapu Satya Eswari,Swasti Dhagat,Manisha Yadav
Publsiher: CRC Press
Total Pages: 130
Release: 2019-09-24
ISBN 10: 1351018299
ISBN 13: 9781351018296
Language: EN, FR, DE, ES & NL

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates Book Review:

Increase in antibiotic resistance has forced researchers to develop new drugs against microorganisms. Lipopeptides are produced as secondary metabolites by some microorganisms. Computer-aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates provides the identification of novel ligands for different antimicrobial lipopeptides. Along with identification, it also provides some of the in silico drug design processes, namely homology modelling, molecular docking, QSAR studies, drug ADMET studies and pharmacophore studies to check the ligand-lipopeptide interaction. Some lipopeptides have shown anti-cancerous properties too, and this book discusses the required templates to design new drugs using computational techniques. Key Features: Focuses on the use lipopeptides as new antimicrobial compounds Presents the basics of in silico modelling for design and development of new drug molecules, and is therefore of interest to beginners in the field Provides a step-by-step process for identification of drug molecules and testing its efficacy in silico Couples with courses on patents and intellectual property rights

Drug Discovery for Leishmaniasis

Drug Discovery for Leishmaniasis
Author: Carmen Gil
Publsiher: Royal Society of Chemistry
Total Pages: 402
Release: 2017-11-02
ISBN 10: 1782628894
ISBN 13: 9781782628897
Language: EN, FR, DE, ES & NL

Drug Discovery for Leishmaniasis Book Review:

Structural Bioinformatics Applications in Preclinical Drug Discovery Process

Structural Bioinformatics  Applications in Preclinical Drug Discovery Process
Author: C. Gopi Mohan
Publsiher: Springer
Total Pages: 406
Release: 2019-01-10
ISBN 10: 3030052826
ISBN 13: 9783030052829
Language: EN, FR, DE, ES & NL

Structural Bioinformatics Applications in Preclinical Drug Discovery Process Book Review:

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 methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.

Physico Chemical and Computational Approaches to Drug Discovery

Physico Chemical and Computational Approaches to Drug Discovery
Author: F. Javier Luque,Xavier Barril
Publsiher: Royal Society of Chemistry
Total Pages: 418
Release: 2012
ISBN 10: 1849733538
ISBN 13: 9781849733533
Language: EN, FR, DE, ES & NL

Physico Chemical and Computational Approaches to Drug Discovery Book Review:

Provides an updated view of the current challenges faced by computational tools to decipher the basis of ligand-receptor interaction and modeling of biomolecular systems and drug discovery.

Clinical Biochemistry and Drug Development

Clinical Biochemistry and Drug Development
Author: Shashank Kumar
Publsiher: CRC Press
Total Pages: 264
Release: 2020-11-01
ISBN 10: 1000730891
ISBN 13: 9781000730890
Language: EN, FR, DE, ES & NL

Clinical Biochemistry and Drug Development Book Review:

This new volume focuses on clinical biochemistry fundamentals, cell culture techniques, and drug discovery and development concepts. It deals with three different fields of clinical research: cell culture, clinical biochemistry, and drug discovery and development. The book introduces cell animal and bacterial culture techniques and their potential uses as well as cell culture techniques. The biochemistry aspect of the book covers the principles of clinical biochemistry and biochemical analysis, biochemical aids to clinical diagnosis, measurement, and quality control. The book also presents important concepts in cell membrane receptor signal transduction pathways as drug targets. The drug development focus of the book discusses the fundamentals of human disease and drug discovery. Various in silico, in vitro, and in vivo approaches for drug discovery are examined, along with a discussion on drug delivery carriers and clinical trials. Overall, the volume provides an overview of the journey from clinical fundamentals to clinical output.