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Hit and Lead Profiling

Hit and Lead Profiling
Author: Bernard Faller
Publisher: Wiley-VCH
Total Pages: 533
Release: 2009-09-28
Genre: Medical
ISBN: 9783527323319
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The only reference on current methods to generate pharmacokinetic and safety profiles of drug candidates, as well as how they must be balanced against one other for the best selection of candidates for further development. Following a brief introduction to the necessities of filtering and risk assessment of potential new drug molecules before actual drug development, the two equally important aspects of pharmacological (ADME) and safety (toxicity) profiling are covered in separate parts. The ADME section covers the profiling of basic physicochemical parameters, such as solubility and permeability, as well as more complex traits, such as the likelihood of drug-drug interactions, metabolic clearance and protein binding properties. The toxicology part addresses, among others, recent advances in early genetic toxicity testing, bioactivation screening, organ-specific toxicity assays for liver, heart, kidney and blood, as well as profiling for autoimmune reactions. By addressing both drug efficiency and drug safety, this modern practical reference shows readers how each individual aspect figures in shaping the key decisions on which the entire drug development process hinges. In short, this is a complete toolbox for assessing the risk/benefit ratio for any novel compound during the early drug development stages, using both in vitro and in silico methods. Both editors are based at one of the leading research-driven pharmaceutical companies, and the authors have been recruited from numerous other global players in the field. Invaluable know-how for every medicinal chemist and drug developer.

Computational Methods for GPCR Drug Discovery

Computational Methods for GPCR Drug Discovery
Author: Alexander Heifetz
Publisher: Humana Press
Total Pages: 436
Release: 2017-11-30
Genre: Medical
ISBN: 9781493974641
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This volume looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics. The chapters in this book describe how these approaches can be applied to address key drug discovery issues, such as receptor structure modelling, function and dynamics, prediction of protein-water-ligand interactions and binding kinetics, free energy of binding, interconversion between agonists and antagonists, deorphanization of GPCRs, and the discovery of biased and allosteric modulators. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modelling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique,Computational Methods for GPCR Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

The Organic Chemistry of Drug Design and Drug Action

The Organic Chemistry of Drug Design and Drug Action
Author: Richard B. Silverman
Publisher: Elsevier
Total Pages: 650
Release: 2012-12-02
Genre: Science
ISBN: 0080513379
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Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects. This book represents a new approach based on physical organic chemical principles and reaction mechanisms that allow the reader to extrapolate to many related classes of drug molecules. The Second Edition reflects the significant changes in the drug industry over the past decade, and includes chapter problems and other elements that make the book more useful for course instruction. New edition includes new chapter problems and exercises to help students learn, plus extensive references and illustrations Clearly presents an organic chemist's perspective of how drugs are designed and function, incorporating the extensive changes in the drug industry over the past ten years Well-respected author has published over 200 articles, earned 21 patents, and invented a drug that is under consideration for commercialization

Structural Biology in Drug Discovery

Structural Biology in Drug Discovery
Author: Jean-Paul Renaud
Publisher: John Wiley & Sons
Total Pages: 1367
Release: 2020-01-09
Genre: Medical
ISBN: 1118900502
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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

Fragment-Based Drug Discovery

Fragment-Based Drug Discovery
Author: Steven Howard
Publisher: Royal Society of Chemistry
Total Pages: 314
Release: 2015-07-03
Genre: Medical
ISBN: 1849739080
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Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.

The Era of Artificial Intelligence, Machine Learning, and Data Science in the Pharmaceutical Industry

The Era of Artificial Intelligence, Machine Learning, and Data Science in the Pharmaceutical Industry
Author: Stephanie K. Ashenden
Publisher: Academic Press
Total Pages: 266
Release: 2021-04-23
Genre: Computers
ISBN: 0128204494
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The Era of Artificial Intelligence, Machine Learning and Data Science in the Pharmaceutical Industry examines the drug discovery process, assessing how new technologies have improved effectiveness. Artificial intelligence and machine learning are considered the future for a wide range of disciplines and industries, including the pharmaceutical industry. In an environment where producing a single approved drug costs millions and takes many years of rigorous testing prior to its approval, reducing costs and time is of high interest. This book follows the journey that a drug company takes when producing a therapeutic, from the very beginning to ultimately benefitting a patient’s life. This comprehensive resource will be useful to those working in the pharmaceutical industry, but will also be of interest to anyone doing research in chemical biology, computational chemistry, medicinal chemistry and bioinformatics. Demonstrates how the prediction of toxic effects is performed, how to reduce costs in testing compounds, and its use in animal research Written by the industrial teams who are conducting the work, showcasing how the technology has improved and where it should be further improved Targets materials for a better understanding of techniques from different disciplines, thus creating a complete guide

Application of Process Analysis and Optimization Tools in Hit-to-lead and Lead Optimization Phases of Drug Discovery at EPP, NIBR

Application of Process Analysis and Optimization Tools in Hit-to-lead and Lead Optimization Phases of Drug Discovery at EPP, NIBR
Author: Tatiana Yglesias
Publisher:
Total Pages: 102
Release: 2010
Genre:
ISBN:
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Given that research is based on innovation, it has been believed that its activities can only be optimized with equipment upgrade, increment in personnel scientific knowledge, development of new analytical software and/or changing the areas of study. After realizing the limited results achieved with these approaches, lab representatives started to notice the opportunity of introducing process optimization tools, such as Lean and Six Sigma, which showed success in manufacturing environments, . This project analyzes the interrelation between process and results, providing a clear explanation of cause and effect conditions, and a concise list of areas for improvement. Specifically, the document defines a measurement system using process maps and key performance indicators (KPIs). With this, the document describes the current state through historic trends, provides a complete data and root cause analysis for current state description, and provides a process capability study for the available indicators. Implementation of the steps mentioned above show how focus in lab turnaround times have been deviating attention from more impactful improvements, which can greatly affect overall drug discovery duration. Also, the analysis identifies that constant technology changes caused constant adaptation of process procedures, which generated non-value added activities. These non-value added activities today occupy about 50% of a lab associate's time. Lastly, historic data evaluation shows that root cause statistical analysis is limited by the presence of a combination of special and common cause variations. Some of the project recommendations include: incorporation of chemist's knowledge about compound potency, integration of equipment and software information, change in booking system, incorporation of assay and plate criteria, definition of standard procedures for specific activities, and integration of assay development and data submission tools. Overall, these changes can lead to a 50% reduction in the profiling times greater than 60 days, decrease of 62% and 60% in Compound Manager (CM) and Compound Profiler (CP) non-value added times respectively, 30% decrease in CM and CP total duration per assay plate, and increase in profiling time stability and predictability. Despite the fact that timing and scale of available resources will impact the realized benefits, the proposed framework gives EPP the opportunity to assess the improvements by their effect and alignment with goals.

High-Throughput Screening in Drug Discovery

High-Throughput Screening in Drug Discovery
Author: Jörg Hüser
Publisher: John Wiley & Sons
Total Pages: 362
Release: 2006-12-13
Genre: Science
ISBN: 3527609369
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Backed by leading authorities, this is a professional guide to successful compound screening in pharmaceutical research and chemical biology, including the chemoinformatic tools needed for correct data evaluation. Chapter authors from leading pharmaceutical companies as well as from Harvard University discuss such factors as chemical genetics, binding, cell-based and biochemical assays, the efficient use of compound libraries and data mining using cell-based assay results. For both academics and professionals in the pharma and biotech industries working on small molecule screening.

Fragment-based Drug Discovery

Fragment-based Drug Discovery
Author: Daniel A. Erlanson
Publisher: John Wiley & Sons
Total Pages: 524
Release: 2016-02-23
Genre: Medical
ISBN: 352733775X
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From its origins as a niche technique more than 15 years ago, fragment-based approaches have become a major tool for drug and ligand discovery, often yielding results where other methods have failed. Written by the pioneers in the field, this book provides a comprehensive overview of current methods and applications of fragment-based discovery, as well as an outlook on where the field is headed. The first part discusses basic considerations of when to use fragment-based methods, how to select targets, and how to build libraries in the chemical fragment space. The second part describes established, novel and emerging methods for fragment screening, including empirical as well as computational approaches. Special cases of fragment-based screening, e. g. for complex target systems and for covalent inhibitors are also discussed. The third part presents several case studies from recent and on-going drug discovery projects for a variety of target classes, from kinases and phosphatases to targeting protein-protein interaction and epigenetic targets.

Protein Kinases as Drug Targets

Protein Kinases as Drug Targets
Author: Bert Klebl
Publisher: John Wiley & Sons
Total Pages: 570
Release: 2011-03-16
Genre: Science
ISBN: 3527633499
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This timely guide to kinase inhibitor drug development is the first to cover the entire drug pipeline, from target identification to compound development and clinical application. Edited by the pioneers in the field, on the drug development side this ready reference discusses classical medicinal chemistry approaches as well as current chemical genomics strategies. On the clinical side, both current and future therapeutic application areas for kinase inhibitor drugs are addressed, with a strong focus on oncology drugs. Backed by recent clinical experience with first-generation drugs in the battle against various forms of cancer, this is crucial reading for medicinal, pharmaceutical and biochemists, molecular biologists, and oncologists, as well as those working in the pharmaceutical industry.