Computational Approaches for Indentifying Target Selective Compounds
Author | : Anna Charisi |
Publisher | : |
Total Pages | : 174 |
Release | : 2009 |
ISBN-10 | : UCR:31210022940058 |
ISBN-13 | : |
Rating | : 4/5 (58 Downloads) |
Read and Download All BOOK in PDF
Download Computational Approaches For Indentifying Target Selective Compounds full books in PDF, epub, and Kindle. Read online free Computational Approaches For Indentifying Target Selective Compounds ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads.
Author | : Anna Charisi |
Publisher | : |
Total Pages | : 174 |
Release | : 2009 |
ISBN-10 | : UCR:31210022940058 |
ISBN-13 | : |
Rating | : 4/5 (58 Downloads) |
Author | : Alleyn T. Plowright |
Publisher | : John Wiley & Sons |
Total Pages | : 396 |
Release | : 2020-02-18 |
ISBN-10 | : 9783527345298 |
ISBN-13 | : 3527345299 |
Rating | : 4/5 (98 Downloads) |
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.
Author | : Nizar Ali Al-Shar'i |
Publisher | : |
Total Pages | : 0 |
Release | : 2013 |
ISBN-10 | : OCLC:1417579946 |
ISBN-13 | : |
Rating | : 4/5 (46 Downloads) |
There are 518 protein kinases encoded within the human genome [1] that control cellular signal transduction and play a major role in almost all cellular events. Aberrant kinase activity is linked to pathological conditions including cancer, inflammation, diabetes and many others, making them a tractable target for drug discovery research [2-5]. To date, most of the current medicinal chemistry efforts target the ATP binding site, which is highly conserved amongst the kinase family, and many compounds suffer from cross-activity leading to undesirable side effects and toxicity. The ability to target allosteric sites on the catalytic domain of kinases, which are less conserved compared to ATP binding sites, would therefore provide an avenue for greater selectivity. Here we propose a computational approach to identify allosteric sites in target kinases. We use a combination of molecular dynamics (MD) simulations to explore the critical structural and dynamic conformational changes of the enzymes and simple intrasequence differences (SID) analysis which identifies the major interfaces in the enzyme that may be involved in allosteric modulation. This computational approach provides not only a new method of identifying allosteric sites but also a better understanding of the mechanisms of allosteric modulation of target kinases and the structural basis for the design and development of more selective and specific small molecules inhibitors as therapeutic agents.
Author | : Pietro Cozzini |
Publisher | : Royal Society of Chemistry |
Total Pages | : 191 |
Release | : 2012 |
ISBN-10 | : 9781849733649 |
ISBN-13 | : 1849733643 |
Rating | : 4/5 (49 Downloads) |
Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990's when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several "omics" projects (genomics, pharmcogenomics and proteomics) have opened up great opportunities for the discovery of new targets, the characterization of abnormal protein patterns, the selection of "tailored" drugs and the evaluation of drug efficacy even with a lack of structural data. Furthermore, structure-based drug design, computational methods for in silico screening and nanobiotechnology- based tools are simplifying this time-consuming and money-intensive research of lead compounds and, possibly, new drugs. Biological interactions such as those that occur between a protein and ligand are concerted events where flexible molecules interact. Thus understanding flexibility of large molecules or biological complexes is of primary importance to help define the right model to approximate the reality for drug discovery, virtual screening, food safety analysis, etc. NRs are known as flexible targets, with many structural similarities, in particular for their Ligand Binding Domain: these similarities could be assumed to share behavioural qualities that belong to this class of compounds. Thus to supply a possible, complete and exhaustive answer to questions about the behaviour of NRs, their interactions with new potential drugs, endocrine disruptors such as animal and human food toxins, food additives or industry residuals, it is mandatory to approach the problem from a different point of view: a molecular modelling approach, steered synthesis, and in vitro and in vivo tests, etc. The aim of this book is to provide a state of the art review on investigations into Nuclear Receptors.
Author | : Javier Luque |
Publisher | : Royal Society of Chemistry |
Total Pages | : 443 |
Release | : 2012 |
ISBN-10 | : 9781849733533 |
ISBN-13 | : 1849733538 |
Rating | : 4/5 (33 Downloads) |
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Author | : Seetharama D. Satyanarayanajois |
Publisher | : Humana Press |
Total Pages | : 0 |
Release | : 2011-02-16 |
ISBN-10 | : 1617790117 |
ISBN-13 | : 9781617790119 |
Rating | : 4/5 (17 Downloads) |
Research in the pharmaceutical sciences and medicinal chemistry has taken an important new direction in the past two decades with a focus on large molecules, especially peptides and proteins, as well as DNA therapeutics. In Drug Design and Discovery: Methods and Protocols, leading experts provide an in-depth view of key protocols that are commonly used in drug discovery laboratories. Covering both classic and cutting-edge techniques, this volume explores computational docking, quantitative structure-activity relationship (QSAR), peptide synthesis, labeling of peptides and proteins with fluorescent labels, DNA-microarray, zebrafish model for drug screening, and other analytical screening and biological assays that are routinely used during the drug discovery process. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and accessible, Drug Design and Discovery: Methods and Protocols serve as a vital laboratory reference for pharmaceutical chemists, medicinal chemists, and pharmacologists as well as for molecular biologists.
Author | : Jean-Paul Renaud |
Publisher | : John Wiley & Sons |
Total Pages | : 1367 |
Release | : 2020-01-09 |
ISBN-10 | : 9781118900505 |
ISBN-13 | : 1118900502 |
Rating | : 4/5 (05 Downloads) |
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
Author | : Pranav Deepak Pathak |
Publisher | : CRC Press |
Total Pages | : 404 |
Release | : 2024-05-27 |
ISBN-10 | : 9781040008805 |
ISBN-13 | : 1040008801 |
Rating | : 4/5 (05 Downloads) |
Volume 1 of Computational Approaches in Bioengineering—Computational Approaches in Biotechnology and Bioinformatics—explores many significant topics of biomedical engineering and bioinformatics in an easily understandable format. It explores recent developments and applications in bioinformatics, biomechanics, artificial intelligence (AI), signal processing, wearable sensors, biomaterials, cell biology, synthetic biology, biostatistics, prosthetics, big data, and algorithms. From applications of biomaterials in advanced drug delivery systems to the role of big data, AI, and machine learning in disease diagnosis and treatment, the book will help readers understand how these technologies are being applied across the areas of biomedical engineering, bioinformatics, and healthcare. The chapters also include case studies on the role of medical robots in surgery and the determination of protein structure using genetic algorithms. The contributors are all leading experts across multiple disciplines and provide chapters that truly represent a complete view of these state-of-the-art technologies. FEATURES Covers a wide range of subjects from biomedical engineering like wearable devices, biomaterials, synthetic biology, phytochemical extraction, and prosthetics Explores AI, machine learning, big data analysis, and algorithms in biomedical engineering and bioinformatics in an easily understandable format Includes case studies on the role of medical robots in surgery and the determination of protein structure using genetic algorithms Discusses genetic diagnosis, classification, and risk prediction in cancer using next-generation sequencing in oncology This book is ideally designed for biomedical professionals, biomedical engineers, healthcare professionals, data engineers, clinicians, physicians, medical students, hospital directors, clinical researchers, and others who work in the field of artificial intelligence, bioinformatics, and computational biology.
Author | : Marcus T. Scotti |
Publisher | : Springer Nature |
Total Pages | : 266 |
Release | : 2022-05-17 |
ISBN-10 | : 9783030958954 |
ISBN-13 | : 3030958957 |
Rating | : 4/5 (54 Downloads) |
The first book in the newly created book series, Computer-Aided Drug Discovery and Design, focuses on the computational aspects of early drug discovery, drug target identification, and validation. It revises current classical paradigms in target and phenotypic-based drug design with still ingrained approximations and concepts and discusses the research in the new network approach concept that include kinetic selectivity and metabolic analysis. Many often-overlooked approximations and concepts in drug discovery are fully covered. Drug Target Selection and Validation includes both introductory sections and research-based sections to be of use to both students and research scientists in drug discovery, design, kinetics and metabolic analysis. Pharmaceutical scientists, pharmaceutics, drug developers, pharmacologists, biomedical researchers in computer science, medicinal chemists, and precision medicine developers benefit from the information provided. The book concludes with a chapter on chemical and structural databases.
Author | : Norbert Handler |
Publisher | : John Wiley & Sons |
Total Pages | : 538 |
Release | : 2018-02-27 |
ISBN-10 | : 9783527335381 |
ISBN-13 | : 3527335382 |
Rating | : 4/5 (81 Downloads) |
The book "Drug Selectivity - An Evolving Concept in Medicinal Chemistry" provides a current overview and comprehensive compilation for medicinal chemists that discusses the effects of aiming for multiple targets on the entire drug development process. The result is a broad survey of current and future strategies for drug selectivity in medicinal chemistry with theoretical but also practical aspects. Different strategies are presented and evaluated, such as various design approaches, merged multiple ligands, discovery technologies and a broad range of successful examples of unselective drugs taken from all major disease areas. With its wide-ranging view of an emerging new paradigm in drug development, this handbook is of prime importance for every medicinal and pharmaceutical chemist.