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In Silico Drug Design

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In Silico Medicinal Chemistry

In Silico Medicinal Chemistry Book
Author : Nathan Brown
Publisher : Royal Society of Chemistry
Release : 2021-06-24
ISBN : 1782621636
Language : En, Es, Fr & De

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Book Description :

Download In Silico Medicinal Chemistry book written by Nathan Brown, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

In Silico Drug Design

In Silico Drug Design Book
Author : Kunal Roy
Publisher : Academic Press
Release : 2019-02-12
ISBN : 0128163771
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Claudio N. Cavasotto
Publisher : CRC Press
Release : 2015-08-06
ISBN : 1482217856
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko
Publisher : Frontiers Media SA
Release : 2020-10-09
ISBN : 2889660575
Language : En, Es, Fr & De

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Book Description :

Download In Silico Methods for Drug Design and Discovery book written by Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

In Silico Drug Discovery and Design

In Silico Drug Discovery and Design Book
Author : Markus A. Lill
Publisher : Unknown
Release : 2013
ISBN : 9781909453029
Language : En, Es, Fr & De

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Book Description :

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

Computer Aided Drug Design

Computer Aided Drug Design Book
Author : Dev Bukhsh Singh
Publisher : Springer Nature
Release : 2020-10-09
ISBN : 9811568154
Language : En, Es, Fr & De

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Book Description :

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.

Multi Scale Approaches in Drug Discovery

Multi Scale Approaches in Drug Discovery Book
Author : Alejandro Speck-Planche
Publisher : Elsevier
Release : 2017-02-14
ISBN : 008101242X
Language : En, Es, Fr & De

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Book Description :

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

In Silico Synthesis of Analogous Lead Libraries for Drug Design by Molecular Enumeration

In Silico Synthesis of Analogous Lead Libraries for Drug Design by Molecular Enumeration Book
Author : Wolf Cochrane
Publisher : Unknown
Release : 2013
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The current costs of drug discovery are extremely high and need to be addressed if diseases such as AIDS and malaria are to be combated. The major reasons for the high costs are the use of expensive in vitro methods and the high failure rate of drugs at clinical testing phases. In silico techniques hold tremendous potential in addressing the high costs. In silico drug design can be done at a fraction of the cost of in vitro techniques, and can be used in synergy with in vitro techniques by doing much of the screening before any experimental studies, thereby reducing the chemical space to be searched experimentally. In silico techniques can also enhance the quality of drug candidates sent to clinical phases, increasing the probability of success. In this study techniques were investigated to build analogous ligand libraries with scaffolds and molecular building blocks through a user guided process, including the development of the LIGLIB program, which is an Open Source package for lead development. The Markush molecular enumeration technique was implemented in C++ with a Python front-end extending it to the Python molecular visualization tool, Chimera. The software makes use of chemical graphs to make permutations according to user inputs, generating an output library in SMILES and Mol2 format, the later of which is generated by Corina. As part of the validation of the software it was used in a lead discovery experiment which targeted Plasmodium falciparum Glutathione S-transferase. The developed software was able to generate a series of suitable molecules, thereby validating the Markush molecular enumeration technique as well as its implementation in LIGLIB.

Molecular Modelling and Drug Design

Molecular Modelling and Drug Design Book
Author : K Anand Solomon
Publisher : MJP Publisher
Release : 2019-06-05
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Frontiers in Drug Design Discovery

Frontiers in Drug Design   Discovery Book
Author : Atta-ur- Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Release : 2018-08-01
ISBN : 1681085828
Language : En, Es, Fr & De

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Book Description :

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

In Silico Lead Discovery

In Silico Lead Discovery Book
Author : Maria A. Miteva
Publisher : Bentham Science Publishers
Release : 2011
ISBN : 1608051420
Language : En, Es, Fr & De

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Book Description :

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

Structural Bioinformatics Applications in Preclinical Drug Discovery Process

Structural Bioinformatics  Applications in Preclinical Drug Discovery Process Book
Author : C. Gopi Mohan
Publisher : Springer
Release : 2019-01-10
ISBN : 3030052826
Language : En, Es, Fr & De

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Book Description :

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.

Frontiers in Anti Cancer Drug Discovery

Frontiers in Anti Cancer Drug Discovery Book
Author : Atta-ur-Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Release : 2015-05-05
ISBN : 1681080583
Language : En, Es, Fr & De

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Book Description :

“Frontiers in Anti-Cancer Drug Discovery” is an Ebook series devoted to publishing the latest and the most important advances in Anti-Cancer drug design and discovery. Eminent scientists write contributions on all areas of rational drug design and drug discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships. The Ebook series should prove to be of interest to all pharmaceutical scientists involved in research in Anti-Cancer drug design and discovery. Each volume is devoted to the major advances in Anti-Cancer drug design and discovery. The Ebook series is essential reading to all scientists involved in drug design and discovery who wish to keep abreast of rapid and important developments in the field. The fifth volume of the series features chapters on the following topics: -Nutraceuticals and natural food products for cancer treatment -Pharmacogenomics in Anti-cancer treatment -Cancer stem cells -Potassium channel targeting for brain tumor treatment -Sorafenib in the management of hepatocellular carcinoma …and more.

Bioinformatics and Drug Discovery

Bioinformatics and Drug Discovery Book
Author : Richard S. Larson
Publisher : Humana Press
Release : 2010-10-28
ISBN : 9781617375095
Language : En, Es, Fr & De

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Book Description :

A collection of readily reproducible bioinformatic methods to advance the drug discovery process from gene identification to protein modeling to the identification of specific drug candidates. The authors demonstrate these techniques, including microarray analysis, the analysis of genes as potential drug targets, virtual screening and in silico protein design, and cheminformatics, in a variety of practical situations. Because these technologies are still emergent, each chapter contains an extended introduction that explains the theory and application of the technology and techniques described.

Frontiers in Drug Design Discovery Volume 10

Frontiers in Drug Design   Discovery  Volume 10 Book
Author : Atta-ur-Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Release : 2021-02-03
ISBN : 9811421552
Language : En, Es, Fr & De

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Book Description :

Frontiers in Drug Design and Discovery 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 tenth 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: - Recombinant Protein Production: from Bench to Biopharming - Plant Virus Nanoparticles and Virus like Particles (VLPs): Applications in Medicine - MAO Inhibitory Activity Of 4, 5-Dihydro-1 HPyrazole Derivatives: A Platform To Design Novel Antidepressants - Flavonoids Antagonize Effects of Alcohol in Cultured Hippocampal Neurons: A Drug Discovery Study - Hybrid Smart Materials for Topical Drug Delivery: Application of Scaffolds.

Chemical Drug Design

Chemical Drug Design Book
Author : Girish Kumar Gupta,Vinod Kumar
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2016-10-10
ISBN : 311036882X
Language : En, Es, Fr & De

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Book Description :

Chemical Drug Design provides a compact overview on recent advances in this rapidly developing field. With contributions on in silico drug design, natural product based compounds, as well as on ligand- and structure-based approaches, the authors present innovative methods and techniques for identifying and synthetically designing novel drugs.

Computer Aided Drug Discovery

Computer Aided Drug Discovery Book
Author : Anderson Cancer Center Texas Wei Zhang,Wei Zhang
Publisher : Methods in Pharmacology and To
Release : 2018-06-21
ISBN : 9781493980659
Language : En, Es, Fr & De

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Book Description :

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab's goals with this exciting and versatile technology.

In Silico Drug Design of Potential Novel Anti Malarial Agents

In Silico Drug Design of Potential Novel Anti Malarial Agents Book
Author : Vishal Thovarai
Publisher : Unknown
Release : 2009
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download In Silico Drug Design of Potential Novel Anti Malarial Agents book written by Vishal Thovarai, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Frontiers in Anti Infective Drug Discovery

Frontiers in Anti Infective Drug Discovery Book
Author : Atta-ur Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Release : 2017-04-28
ISBN : 1681082918
Language : En, Es, Fr & De

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Book Description :

This eBook series brings updated reviews to readers interested in advances in the development of anti-infective drug design and discovery. The scope of the eBook series covers a range of topics including rational drug design and drug discovery, medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships. Frontiers in Anti-Infective Drug Discovery is a valuable resource for pharmaceutical scientists and post-graduate students seeking updated and critically important information for developing clinical trials and devising research plans in this field. The fifth volume of this series features 6 chapters that cover the following topics: - Virus infection pathways in living cells - Antimicrobial activity of natural products (essential oils and food products) - Medicinal plants that produce immunomodulators of veterinary interest - In silico approaches for determination of drug targets

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates Book
Author : Jujjvarapu Satya Eswari,Swasti Dhagat,Manisha Yadav
Publisher : CRC Press
Release : 2019-09-16
ISBN : 1351018280
Language : En, Es, Fr & De

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Book Description :

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