Computational And Experimental Approaches In Multi Target Pharmacology

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Computational and Experimental Approaches in Multi-target Pharmacology

Author : Thomas J. Anastasio
Publisher : Frontiers Media SA
ISBN 13 : 2889452522
Total Pages : 124 pages
Book Rating : 4.8/5 (894 download)

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Book Synopsis Computational and Experimental Approaches in Multi-target Pharmacology by : Thomas J. Anastasio

Download or read book Computational and Experimental Approaches in Multi-target Pharmacology written by Thomas J. Anastasio and published by Frontiers Media SA. This book was released on 2017-08-24 with total page 124 pages. Available in PDF, EPUB and Kindle. Book excerpt: The next frontier in pharmacology is the development of multi-target strategies in which pathological processes are controlled by pharmacologically manipulating them at many different points at once. Designing multi-target strategies will require deep understanding of the complex physiology that underlies pathological processes. It will also require the development of single drugs with multiple targets, or combinations of drugs with compatible pharmacokinetics that work synergistically to maximize desirable effects while minimizing unwanted side effects. This e-Book contains ten original articles, each addressing a different aspect of this challenge. Together they open new perspectives and show the way forward in the development of multi-target therapeutics.

Computational Pharmaceutics

Author : Defang Ouyang
Publisher : John Wiley & Sons
ISBN 13 : 1118573994
Total Pages : 350 pages
Book Rating : 4.1/5 (185 download)

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Book Synopsis Computational Pharmaceutics by : Defang Ouyang

Download or read book Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2015-07-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Structural Biology in Drug Discovery

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
ISBN 13 : 1118900502
Total Pages : 1437 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Structural Biology in Drug Discovery by : Jean-Paul Renaud

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1437 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Designing Multi-Target Drugs

Author : J. Richard Morphy
Publisher : Royal Society of Chemistry
ISBN 13 : 1849734917
Total Pages : 395 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Designing Multi-Target Drugs by : J. Richard Morphy

Download or read book Designing Multi-Target Drugs written by J. Richard Morphy and published by Royal Society of Chemistry. This book was released on 2012-03-28 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multi-target drug discovery (MTDD) is an emerging area of increasing interest to the drug discovery community. Drugs that modulate several targets have the potential for an improved balance of efficacy and safety compared to single targets agents. Although there are a number of marketed drugs that are thought to derive their therapeutic benefit by virtue of interacting with multiple targets, the majority of these were discovered accidentally. Written by world renowned experts, this is the first book to gather together knowledge and experiences of the rational discovery of multi-target drugs. It describes the current state of the art, the achievements and the challenges of the field and importantly the lessons learned by researchers to date and their application to future MTDD.

Polypharmacology in Drug Discovery

Author : Jens-Uwe Peters
Publisher : John Wiley & Sons
ISBN 13 : 0470590904
Total Pages : 542 pages
Book Rating : 4.4/5 (75 download)

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Book Synopsis Polypharmacology in Drug Discovery by : Jens-Uwe Peters

Download or read book Polypharmacology in Drug Discovery written by Jens-Uwe Peters and published by John Wiley & Sons. This book was released on 2012-03-13 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: An essential outline of the main facets of polypharmacology in drug discovery research Extending drug discovery opportunities beyond the "one drug, one target" philosophy, a polypharmacological approach to the treatment of complex diseases is emerging as a hot topic in both industry and academic research. Polypharmacology in Drug Discovery presents an overview of the various facets of polypharmacology and how it can be applied as an innovative concept for developing medicines for treating bacterial infections, epilepsy, cancer, psychiatric disorders, and more. Filled with a collection of instructive case studies that reinforce the material and illuminate the subject, this practical guide: Covers the two-sided nature of polypharmacology—its contribution to adverse drug reactions and its benefit in certain therapeutic drug classes Addresses the important topic of polypharmacology in drug discovery, a subject that has not been thoroughly covered outside of scattered journal articles Overviews state-of-the-art approaches and developments to help readers understand concepts and issues related to polypharmacology Fosters interdisciplinary drug discovery research by embracing computational, synthetic, in vitro and in vivo pharmacological and clinical aspects of polypharmacology A clear road map for helping readers successfully navigate around the problems involved with promiscuous ligands and targets, Polypharmacology in Drug Discovery provides real examples, in-depth explanations and discussions, and detailed reviews and opinions to spark inspiration for new drug discovery projects.

Drug-like Properties: Concepts, Structure Design and Methods

Author : Li Di
Publisher : Elsevier
ISBN 13 : 0080557619
Total Pages : 549 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Drug-like Properties: Concepts, Structure Design and Methods by : Li Di

Download or read book Drug-like Properties: Concepts, Structure Design and Methods written by Li Di and published by Elsevier. This book was released on 2010-07-26 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Innovative Approaches in Drug Discovery

Author : Bhushan Patwardhan
Publisher : Academic Press
ISBN 13 : 0128018224
Total Pages : 482 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Innovative Approaches in Drug Discovery by : Bhushan Patwardhan

Download or read book Innovative Approaches in Drug Discovery written by Bhushan Patwardhan and published by Academic Press. This book was released on 2016-10-03 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: Despite considerable technological advances, the pharmaceutical industry is experiencing a severe innovation deficit, especially in the discovery of new drugs. Innovative Approaches in Drug Discovery: Ethnopharmacology, Systems Biology and Holistic Targeting provides a critical review and analysis of health, disease and medicine, and explores possible reasons behind the present crisis in drug discovery. The authors illustrate the benefits of systems biology and pharmacogenomics approaches, and advocate the expansion from disease-centric discovery to person-centric therapeutics involving holistic, multi-target, whole systems approaches. This book lays a path for reigniting pharmaceutical innovation through a disciplined reemergence of pharmacognosy, embracing open innovation models and collaborative, trusted public-private partnerships. With unprecedented advances made in the development of biomedically-relevant tools and technologies, the need is great and the time is now for a renewed commitment towards expanding the repertoire of medicines. By incorporating real-life examples and state-of-the-art reviews, this book provides valuable insights into the discovery and development strategies for professionals, academicians, and students in the pharmaceutical sciences. - Analyzes the reasons behind historical drug failures to provide valuable insights on lessons learned - Uses current scientific research to promote learning from traditional knowledge systems and through the integration of traditional and western medicines - Discusses advances in technologies and systems biology to support the transition from formulation discovery to therapeutic discovery

Target Discovery and Validation

Author : Alleyn T. Plowright
Publisher : John Wiley & Sons
ISBN 13 : 3527345299
Total Pages : 396 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Target Discovery and Validation by : Alleyn T. Plowright

Download or read book Target Discovery and Validation written by Alleyn T. Plowright and published by John Wiley & Sons. This book was released on 2020-02-18 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: The modern drug developers? guide for making informed choices among the diverse target identification methods Target Discovery and Validation: Methods and Strategies for Drug Discovery offers a hands-on review of the modern technologies for drug target identification and validation. With contributions from noted industry and academic experts, the book addresses the most recent chemical, biological, and computational methods. Additionally, the book highlights techologies that are applicable to ?difficult? targets and drugs directed at multiple targets, including chemoproteomics, activity-based protein profiling, pathway mapping, genome-wide association studies, and array-based profiling. Throughout, the authors highlight a range of diverse approaches, and target validation studies reveal how these methods can support academic and drug discovery scientists in their target discovery and validation research. This resource: -Offers a guide to identifying and validating targets, a key enabling technology without which no new drug development is possible -Presents the information needed for choosing the appropriate assay method from the ever-growing range of available options -Provides practical examples from recent drug development projects, e. g. in kinase inhibitor profiling Written for medicinal chemists, pharmaceutical professionals, biochemists, biotechnology professionals, and pharmaceutical chemists, Target Discovery and Validation explores the current methods for the identification and validation of drug targets in one comrpehensive volume. It also includes numerous practical examples.

In Silico Technologies in Drug Target Identification and Validation

Author : Darryl Leon
Publisher : CRC Press
ISBN 13 : 1420015737
Total Pages : 510 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis In Silico Technologies in Drug Target Identification and Validation by : Darryl Leon

Download or read book In Silico Technologies in Drug Target Identification and Validation written by Darryl Leon and published by CRC Press. This book was released on 2006-06-13 with total page 510 pages. Available in PDF, EPUB and Kindle. Book 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 Ide

Molecular Dynamics and Machine Learning in Drug Discovery

Author : Sergio Decherchi
Publisher : Frontiers Media SA
ISBN 13 : 2889668630
Total Pages : 119 pages
Book Rating : 4.8/5 (896 download)

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Book Synopsis Molecular Dynamics and Machine Learning in Drug Discovery by : Sergio Decherchi

Download or read book Molecular Dynamics and Machine Learning in Drug Discovery written by Sergio Decherchi and published by Frontiers Media SA. This book was released on 2021-06-08 with total page 119 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

Computational Drug Design

Author : D. C. Young
Publisher : John Wiley & Sons
ISBN 13 : 9780470451847
Total Pages : 344 pages
Book Rating : 4.4/5 (518 download)

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Book Synopsis Computational Drug Design by : D. C. Young

Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

Author : Marco Tutone
Publisher :
ISBN 13 : 9783036527789
Total Pages : 387 pages
Book Rating : 4.5/5 (277 download)

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Book Synopsis Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics by : Marco Tutone

Download or read book Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics written by Marco Tutone and published by . This book was released on 2021 with total page 387 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Network Pharmacology

Author : Shao Li
Publisher : Springer Nature
ISBN 13 : 9811607532
Total Pages : 480 pages
Book Rating : 4.8/5 (116 download)

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Book Synopsis Network Pharmacology by : Shao Li

Download or read book Network Pharmacology written by Shao Li and published by Springer Nature. This book was released on 2021-09-29 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces “network pharmacology” as an emerging frontier subject of systematic drug research in the era of artificial intelligence and big data. Network Pharmacology is an original subject of fusion system biology, bioinformatics, network science and other related disciplines. It emphasizes on starting from the overall perspective of the system level and biological networks, the analysis of the laws of molecular association between drugs and their treatment objects, reveals the systematic pharmacological mechanisms of drugs, and guides the research and development of new drugs and clinical diagnosis and treatment. After it was proposed, network pharmacology has been paid attention by researchers, and it has been rapidly developed and widely used. In order to systematically reveal the biological basis of diagnosis and treatment in traditional Chinese medicine and modern medicine, we proposed a new concept of "network target" for the first time, which has become the core theory of "network pharmacology". The core principle of a network target is to construct a biological network that can be used to decipher complex diseases. The network is then used as the therapeutic target, to which multicomponent remedies are applied. This book mainly includes four parts: 1) The concept and theory of network pharmacology; 2) Common analysis methods, databases and software in network pharmacological research; 3) Typical cases of traditional Chinese medicine modernization and modern drug research based on network pharmacology; 4) Network pharmacology practice process based on drugs and diseases.

Drug Repurposing in Cancer Therapy

Author : Kenneth K.W. To
Publisher : Academic Press
ISBN 13 : 0128199032
Total Pages : 460 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Drug Repurposing in Cancer Therapy by : Kenneth K.W. To

Download or read book Drug Repurposing in Cancer Therapy written by Kenneth K.W. To and published by Academic Press. This book was released on 2020-07-29 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug Repurposing in Cancer Therapy: Approaches and Applications provides comprehensive and updated information from experts in basic science research and clinical practice on how existing drugs can be repurposed for cancer treatment. The book summarizes successful stories that may assist researchers in the field to better design their studies for new repurposing projects. Sections discuss specific topics such as in silico prediction and high throughput screening of repurposed drugs, drug repurposing for overcoming chemoresistance and eradicating cancer stem cells, and clinical investigation on combination of repurposed drug and anticancer therapy. Cancer researchers, oncologists, pharmacologists and several members of biomedical field who are interested in learning more about the use of existing drugs for different purposes in cancer therapy will find this to be a valuable resource. - Presents a systematic and up-to-date collection of the research underpinning the various drug repurposing approaches for a quick, but in-depth understanding on current trends in drug repurposing research - Brings better understanding of the drug repurposing process in a holistic way, combining both basic and clinical sciences - Encompasses a collection of successful stories of drug repurposing for cancer therapy in different cancer types

High-Performance Modelling and Simulation for Big Data Applications

Author : Joanna Kołodziej
Publisher : Springer
ISBN 13 : 3030162729
Total Pages : 364 pages
Book Rating : 4.0/5 (31 download)

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Book Synopsis High-Performance Modelling and Simulation for Big Data Applications by : Joanna Kołodziej

Download or read book High-Performance Modelling and Simulation for Big Data Applications written by Joanna Kołodziej and published by Springer. This book was released on 2019-03-25 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book was prepared as a Final Publication of the COST Action IC1406 “High-Performance Modelling and Simulation for Big Data Applications (cHiPSet)“ project. Long considered important pillars of the scientific method, Modelling and Simulation have evolved from traditional discrete numerical methods to complex data-intensive continuous analytical optimisations. Resolution, scale, and accuracy have become essential to predict and analyse natural and complex systems in science and engineering. When their level of abstraction raises to have a better discernment of the domain at hand, their representation gets increasingly demanding for computational and data resources. On the other hand, High Performance Computing typically entails the effective use of parallel and distributed processing units coupled with efficient storage, communication and visualisation systems to underpin complex data-intensive applications in distinct scientific and technical domains. It is then arguably required to have a seamless interaction of High Performance Computing with Modelling and Simulation in order to store, compute, analyse, and visualise large data sets in science and engineering. Funded by the European Commission, cHiPSet has provided a dynamic trans-European forum for their members and distinguished guests to openly discuss novel perspectives and topics of interests for these two communities. This cHiPSet compendium presents a set of selected case studies related to healthcare, biological data, computational advertising, multimedia, finance, bioinformatics, and telecommunications.

Computer-Aided Drug Design

Author : Dev Bukhsh Singh
Publisher : Springer Nature
ISBN 13 : 9811568154
Total Pages : 308 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Computer-Aided Drug Design by : Dev Bukhsh Singh

Download or read book Computer-Aided Drug Design written by Dev Bukhsh Singh and published by Springer Nature. This book was released on 2020-10-09 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Structure-Based Drug Discovery

Author : Leslie W. Tari
Publisher : Humana Press
ISBN 13 : 9781617795190
Total Pages : 0 pages
Book Rating : 4.7/5 (951 download)

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Book Synopsis Structure-Based Drug Discovery by : Leslie W. Tari

Download or read book Structure-Based Drug Discovery written by Leslie W. Tari and published by Humana Press. This book was released on 2012-01-06 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last decade has seen the confluence of several enabling technologies that have allowed protein crystallographic methods to live up to their true potential. Taken together, the numerous recent advances have made it possible to tackle difficult biological targets with a high probability of success: intact bacterial ribosomes have been structurally elucidated, as well as eukaryotic trans-membrane proteins like the potassium channel and GPCRs. It is now possible for medicinal chemists to have access to structural information on their latest small molecule candidates bound to the therapeutic target within days of compound synthesis, allowing structure guided ligand optimization to occur in "real time". Structure-Based Drug Discovery presents an array of methods used to generate crystal structures of biological macromolecules, how to leverage the structural information to design novel ligands anew, and how to iteratively optimize hits and convert them to leads. Written in the successful Methods in Molecular BiologyTM series 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, Structure-Based Drug Discovery aims to provide scientists interested in adding SBDD to their arsenal of drug discovery methods with well-honed, up-to-date methodologies.