Ligand Efficiency Indices for Drug Discovery

Ligand Efficiency Indices for Drug Discovery
Author: Celerino Abad-Zapatero
Publsiher: Academic Press
Total Pages: 178
Release: 2013-01-22
ISBN 10: 0124046827
ISBN 13: 9780124046825
Language: EN, FR, DE, ES & NL

Ligand Efficiency Indices for Drug Discovery Book Review:

The purpose of Ligand Efficiency Indices for Drug Discovery: Towards an Atlas-Guided Paradigm is to introduce in a concise and self-contained form the concepts, ideas, applications and examples of efficiency-driven drug discovery to the biomedical community at large. The book emphasizes the use of 'new variables' and more objective numerical methods to drive drug discovery in an encompassing way. These 'new variables' are based on Ligand Efficiency Indices (LEIs) formulated in a way that permits mapping Chemico-Biological Space (CBS) in an Atlas-like representation. It provides a practical and timely discussion of the concepts, ideas, applications and examples of efficiency-driven drug discovery. This book emphasizes the use of a graphical representation and objective numerical methods to drive drug discovery more effectively. It presents the definition of LEIs and the corresponding efficiency planes within an atlas-like environment to provide a robust graphical and numerical framework for medicinal chemists and drug-discoverers. Provides a practical and timely discussion of the concepts, ideas, applications and examples of efficiency-driven drug discovery Emphasizes the use of ‘new variables’ and more objective numerical methods to drive quicker and more effective drug discovery Presents the definition of Ligand Efficiency Indices (LEIs) and the corresponding efficiency planes as key concepts to provide a graphical and numerical framework

Fragment based Drug Discovery

Fragment based Drug Discovery
Author: Daniel A. Erlanson,Wolfgang Jahnke,Raimund Mannhold,Hugo Kubinyi,Gerd Folkers
Publsiher: John Wiley & Sons
Total Pages: 528
Release: 2016-02-23
ISBN 10: 352733775X
ISBN 13: 9783527337750
Language: EN, FR, DE, ES & NL

Fragment based Drug Discovery Book Review:

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.

Fragment Based Drug Discovery

Fragment Based Drug Discovery
Author: Steven Howard,Chris Abell
Publsiher: Royal Society of Chemistry
Total Pages: 264
Release: 2015-07-03
ISBN 10: 1849739080
ISBN 13: 9781849739085
Language: EN, FR, DE, ES & NL

Fragment Based Drug Discovery Book Review:

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.

Successful Drug Discovery

Successful Drug Discovery
Author: János Fischer,Wayne E. Childers
Publsiher: John Wiley & Sons
Total Pages: 292
Release: 2016-11-04
ISBN 10: 3527800344
ISBN 13: 9783527800346
Language: EN, FR, DE, ES & NL

Successful Drug Discovery Book Review:

Retaining the successful approach found in the previous volume in this series, the inventors and primary developers of drugs that successfully made it to market tell the story of the drug's discovery and development and relate the often twisted route from the first candidate molecule to the final marketed drug. 11 selected case studies describe recently introduced drugs that have not been previously covered in textbooks or general references. These range across six different therapeutic fields and provide a representative cross-section of the current drug development efforts. Backed by copious data and chemical information, the insight and experience of the contributors makes this one of the most useful training manuals that a junior medicinal chemist can hope to find and has won the support and endorsement of IUPAC.

Modern Approaches in Drug Discovery

Modern Approaches in Drug Discovery
Author: Anonim
Publsiher: Academic Press
Total Pages: 337
Release: 2018-10-31
ISBN 10: 0128153849
ISBN 13: 9780128153840
Language: EN, FR, DE, ES & NL

Modern Approaches in Drug Discovery Book Review:

Modern Approaches in Drug Discovery, Volume 611, the latest release in the Methods in Enzymology series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Target Identification and Validation, Cell Painting/High Content Imaging, Target ID using chemical probes, Mining the microbiome for targets, Data driven approaches for diversity and drug-likeness, Affinity-based screening, Fragment screening (X-ray), Array-based approaches, Hit-to-lead: assessment and improvement of drug-like properties, Hit assessment and prioritization, Lead Optimization: fine tuning and risk mitigation, and more. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Methods in Enzymology series Updated release includes the latest information on the Intrinsically Disordered Proteins

The Practice of Medicinal Chemistry

The Practice of Medicinal Chemistry
Author: Camille Georges Wermuth,David Aldous,Pierre Raboisson,Didier Rognan
Publsiher: Elsevier
Total Pages: 902
Release: 2015-07-01
ISBN 10: 012417213X
ISBN 13: 9780124172135
Language: EN, FR, DE, ES & NL

The Practice of Medicinal Chemistry Book Review:

The Practice of Medicinal Chemistry, Fourth Edition provides a practical and comprehensive overview of the daily issues facing pharmaceutical researchers and chemists. In addition to its thorough treatment of basic medicinal chemistry principles, this updated edition has been revised to provide new and expanded coverage of the latest technologies and approaches in drug discovery. With topics like high content screening, scoring, docking, binding free energy calculations, polypharmacology, QSAR, chemical collections and databases, and much more, this book is the go-to reference for all academic and pharmaceutical researchers who need a complete understanding of medicinal chemistry and its application to drug discovery and development. Includes updated and expanded material on systems biology, chemogenomics, computer-aided drug design, and other important recent advances in the field Incorporates extensive color figures, case studies, and practical examples to help users gain a further understanding of key concepts Provides high-quality content in a comprehensive manner, including contributions from international chapter authors to illustrate the global nature of medicinal chemistry and drug development research An image bank is available for instructors at www.textbooks.elsevier.com

Fragment based Approaches in Drug Discovery

Fragment based Approaches in Drug Discovery
Author: Wolfgang Jahnke,Daniel A. Erlanson
Publsiher: John Wiley & Sons
Total Pages: 391
Release: 2006-12-13
ISBN 10: 3527608605
ISBN 13: 9783527608607
Language: EN, FR, DE, ES & NL

Fragment based Approaches in Drug Discovery Book Review:

This first systematic summary of the impact of fragment-based approaches on the drug development process provides essential information that was previously unavailable. Adopting a practice-oriented approach, this represents a book by professionals for professionals, tailor-made for drug developers in the pharma and biotech sector who need to keep up-to-date on the latest technologies and strategies in pharmaceutical ligand design. The book is clearly divided into three sections on ligand design, spectroscopic techniques, and screening and drug discovery, backed by numerous case studies.

Mini Reviews in Medicinal Chemistry

Mini Reviews in Medicinal Chemistry
Author: Anonim
Publsiher: Unknown
Total Pages: 329
Release: 2009
ISBN 10:
ISBN 13: UCSC:32106017986636
Language: EN, FR, DE, ES & NL

Mini Reviews in Medicinal Chemistry Book Review:

Handbook of Computational Chemistry

Handbook of Computational Chemistry
Author: Jerzy Leszczynski
Publsiher: Springer Science & Business Media
Total Pages: 1430
Release: 2012-01-13
ISBN 10: 9400707118
ISBN 13: 9789400707115
Language: EN, FR, DE, ES & NL

Handbook of Computational Chemistry Book Review:

This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.

Structure based Drug Discovery

Structure based Drug Discovery
Author: Harren Jhoti,Andrew R. Leach
Publsiher: Springer Science & Business Media
Total Pages: 250
Release: 2007-05-24
ISBN 10: 1402044070
ISBN 13: 9781402044076
Language: EN, FR, DE, ES & NL

Structure based Drug Discovery Book Review:

This book describes some of the most exciting developments for the discovery of new drugs, such as Fragment-based methods. It contains the latest developments in technologies that can be used to obtain the 3-D structures. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions.

Small Molecule Medicinal Chemistry

Small Molecule Medicinal Chemistry
Author: Werngard Czechtizky,Peter Hamley
Publsiher: John Wiley & Sons
Total Pages: 528
Release: 2015-09-21
ISBN 10: 1118771575
ISBN 13: 9781118771570
Language: EN, FR, DE, ES & NL

Small Molecule Medicinal Chemistry Book Review:

Stressing strategic and technological solutions to medicinal chemistry challenges, this book presents methods and practices for optimizing the chemical aspects of drug discovery. Chapters discuss benefits, challenges, case studies, and industry perspectives for improving drug discovery programs with respect to quality and costs. • Focuses on small molecules and their critical role in medicinal chemistry, reviewing chemical and economic advantages, challenges, and trends in the field from industry perspectives • Discusses novel approaches and key topics, like screening collection enhancement, risk sharing, HTS triage, new lead finding approaches, diversity-oriented synthesis, peptidomimetics, natural products, and high throughput medicinal chemistry approaches • Explains how to reduce design-make-test cycle times by integrating medicinal chemistry, physical chemistry, and ADME profiling techniques • Includes descriptive case studies, examples, and applications to illustrate new technologies and provide step-by-step explanations to enable them in a laboratory setting

Lead Generation Approaches in Drug Discovery

Lead Generation Approaches in Drug Discovery
Author: Zoran Rankovic,Richard Morphy
Publsiher: John Wiley & Sons
Total Pages: 308
Release: 2010-04-07
ISBN 10: 9780470584163
ISBN 13: 0470584165
Language: EN, FR, DE, ES & NL

Lead Generation Approaches in Drug Discovery Book Review:

An integrated overview of modern approaches to lead discovery Lead generation is increasingly seen as a distinct and success-determining phase of the drug discovery process. Over recent years, there have been major advances in the understanding of what constitutes a good lead compound and how to improve the chances of finding such a compound. Written by leading scientists and established opinion leaders from industry and academia, this book provides an authoritative overview of the field, as well as the theory, practice, and scope, of the principal Lead Generation Approaches in Drug Discovery, including: The evolution of the lead discovery process, key concepts, current challenges, and future directions Strategies and technologies driving the high-throughput screening (HTS) approach to lead discovery, including the shifting paradigms in the design of compound collections and best practice in the hit confirmation process Knowledge-based in silico or "virtual" screening Theory and practice of the fragment-based approach to lead discovery The opportunities and challenges presented by multi-target drug discovery (MTDD) De novo design of lead compounds and new approaches to estimating the synthetic accessibility of de novo–designed molecules The impact of natural products on drug discovery, and potential of natural product–like compounds for exploring regions of biologically relevant chemical space Using early screening of hits and leads for metabolic, pharmacokinetic, and toxicological liabilities to reduce attrition during the later phases of drug discovery The utility of parallel synthesis and purification in lead discovery With each topic supported by numerous case studies, this is indispensable reading for researchers in industry and academia who wish to keep up to date with the latest strategies and approaches in drug discovery.

Drug Design

Drug Design
Author: Kenneth M. Merz, Jr,Dagmar Ringe,Charles H. Reynolds
Publsiher: Cambridge University Press
Total Pages: 274
Release: 2010-05-31
ISBN 10: 0521887232
ISBN 13: 9780521887236
Language: EN, FR, DE, ES & NL

Drug Design Book Review:

This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.

Fragment Based Drug Discovery and X Ray Crystallography

Fragment Based Drug Discovery and X Ray Crystallography
Author: Thomas G. Davies,Marko Hyvönen
Publsiher: Springer Science & Business Media
Total Pages: 228
Release: 2012-01-24
ISBN 10: 3642275400
ISBN 13: 9783642275401
Language: EN, FR, DE, ES & NL

Fragment Based Drug Discovery and X Ray Crystallography Book Review:

Introduction to Fragment-Based Drug Discovery, by Daniel A. Erlanson Fragment Screening Using X-Ray Crystallography, by Thomas G. Davies and Ian J. Tickle Hsp90 Inhibitors and Drugs from Fragment and Virtual Screening, by Stephen Roughley, Lisa Wright, Paul Brough, Andrew Massey and Roderick E. Hubbard Combining NMR and X-ray Crystallography in Fragment-Based Drug Discovery: Discovery of Highly Potent and Selective BACE-1 Inhibitors, by Daniel F. Wyss, Yu-Sen Wang, Hugh L. Eaton, Corey Strickland, Johannes H. Voigt, Zhaoning Zhu and Andrew W. Stamford Combining Biophysical Screening and X-Ray Crystallography for Fragment-Based Drug Discovery, by Michael Hennig, Armin Ruf and Walter Huber Targeting Protein–Protein Interactions and Fragment-Based Drug Discovery, by Eugene Valkov, Tim Sharpe, May Marsh, Sandra Greive and Marko Hyvönen Fragment Screening and HIV Therapeutics, by Joseph D. Bauman, Disha Patel and Eddy Arnold Fragment-Based Approaches and Computer-Aided Drug Discovery, by Didier Rognan

Artificial Neural Network for Drug Design Delivery and Disposition

Artificial Neural Network for Drug Design  Delivery and Disposition
Author: Munish Puri,Yashwant Pathak,Vijay Kumar Sutariya,Srinivas Tipparaju,Wilfrido Moreno
Publsiher: Academic Press
Total Pages: 440
Release: 2015-10-15
ISBN 10: 0128017449
ISBN 13: 9780128017449
Language: EN, FR, DE, ES & NL

Artificial Neural Network for Drug Design Delivery and Disposition Book Review:

Artificial Neural Network for Drug Design, Delivery and Disposition provides an in-depth look at the use of artificial neural networks (ANN) in pharmaceutical research. With its ability to learn and self-correct in a highly complex environment, this predictive tool has tremendous potential to help researchers more effectively design, develop, and deliver successful drugs. This book illustrates how to use ANN methodologies and models with the intent to treat diseases like breast cancer, cardiac disease, and more. It contains the latest cutting-edge research, an analysis of the benefits of ANN, and relevant industry examples. As such, this book is an essential resource for academic and industry researchers across the pharmaceutical and biomedical sciences. Written by leading academic and industry scientists who have contributed significantly to the field and are at the forefront of artificial neural network (ANN) research Focuses on ANN in drug design, discovery and delivery, as well as adopted methodologies and their applications to the treatment of various diseases and disorders Chapters cover important topics across the pharmaceutical process, such as ANN in structure-based drug design and the application of ANN in modern drug discovery Presents the future potential of ANN-based strategies in biomedical image analysis and much more

Pharmacokinetics and Metabolism in Drug Design

Pharmacokinetics and Metabolism in Drug Design
Author: Dennis A. Smith,Han van de Waterbeemd,Don K. Walker
Publsiher: John Wiley & Sons
Total Pages: 207
Release: 2006-05-01
ISBN 10: 9783527313686
ISBN 13: 3527313680
Language: EN, FR, DE, ES & NL

Pharmacokinetics and Metabolism in Drug Design Book Review:

In this new edition of a bestseller, all the contents have been updated and new material has been added, especially in the areas of toxicity testing and high throughput analysis. The authors, all of them employed at Pfizer in the discovery and development of new active substances, discuss the significant parameters and processes important for the absorption, distribution and retention of drug compounds in the body, plus the potential problems created by their transformation into toxic byproducts. They cover everything from the fundamental principles right up to the impact of pharmacokinetic parameters on the discovery of new drugs. While aimed at all those dealing professionally with the development and application of pharmaceutical substances, the readily comprehensible style makes this book equally suitable for students of pharmacy and related subjects.

Virtual Screening

Virtual Screening
Author: Christoph Sotriffer
Publsiher: John Wiley & Sons
Total Pages: 550
Release: 2011-03-31
ISBN 10: 3527633340
ISBN 13: 9783527633340
Language: EN, FR, DE, ES & NL

Virtual Screening Book Review:

Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to "real" screening that requires cost- and labor-intensive laboratory testing with previously synthesized drug compounds. Unique in its focus on the end user, this is a real "how to" book that does not presuppose prior experience in virtual screening or a background in computational chemistry. It is both a desktop reference and practical guide to virtual screening applications in drug discovery, offering a comprehensive and up-to-date overview. Clearly divided into four major sections, the first provides a detailed description of the methods required for and applied in virtual screening, while the second discusses the most important challenges in order to improve the impact and success of this technique. The third and fourth, practical parts contain practical guidelines and several case studies covering the most important scenarios for new drug discovery, accompanied by general guidelines for the entire workflow of virtual screening studies. Throughout the text, medicinal chemists from academia, as well as from large and small pharmaceutical companies report on their experience and pass on priceless practical advice on how to make best use of these powerful methods.

Green Approaches in Medicinal Chemistry for Sustainable Drug Design

Green Approaches in Medicinal Chemistry for Sustainable Drug Design
Author: Bimal K. Banik
Publsiher: Elsevier
Total Pages: 1044
Release: 2020-03-27
ISBN 10: 0128175931
ISBN 13: 9780128175934
Language: EN, FR, DE, ES & NL

Green Approaches in Medicinal Chemistry for Sustainable Drug Design Book Review:

Extensive experimentation and high failure rates are a well-recognised downside to the drug discovery process, with the resultant high levels of inefficiency and waste producing a negative environmental impact. Sustainable and Green Approaches in Medicinal Chemistry reveals how medicinal and green chemistry can work together to directly address this issue. After providing essential context to the growth of green chemistry in relation to drug discovery in Part 1, the book goes on to identify a broad range of practical methods and synthesis techniques in Part 2. Part 3 reveals how medicinal chemistry techniques can be used to improve efficiency, mitigate failure and increase the environmental benignity of the entire drug discovery process, whilst Parts 4 and 5 discuss natural products and microwave-induced chemistry. Finally, the role of computers in drug discovery is explored in Part 6. Identifies novel and cost effective green medicinal chemistry approaches for improved efficiency and sustainability Reflects on techniques for a broad range of compounds and materials Highlights sustainable and green chemistry pathways for molecular synthesis

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.

Fragment Based Drug Discovery

Fragment Based Drug Discovery
Author: Edward R. Zartler,Michael Shapiro
Publsiher: John Wiley & Sons
Total Pages: 296
Release: 2008-11-20
ISBN 10: 0470721561
ISBN 13: 9780470721568
Language: EN, FR, DE, ES & NL

Fragment Based Drug Discovery Book Review:

Fragment-based drug discovery (FBDD) is a new paradigm in drug discovery that utilizes very small molecules - fragments of larger molecules. It is a faster, cheaper, smarter way to do drug discovery, as shown by the number of pharmaceutical companies that have embraced this approach and the biotechnology companies who use fragments as their sole source of drug discovery. Fragment-Based Drug Discovery: A Practical Approach is a guide to the techniques and practice of using fragments in drug screening. The emphasis is on practical guidance, with procedures, case studies, practical tips, and contributions from industry. Topics covered include: an introduction to fragment based drug discovery, why using fragments is a more efficient process than predominant models, and what it means to have a successful FBDD effort. setting up an FBDD project library building and production NMR in fragment screening and follow up application of protein-ligand NOE matching to the rapid evaluation of fragment binding poses target immobilized NMR screening: validation and extension to membrane proteins in situ fragment-based medicinal chemistry: screening by mass spectrometry computational approaches to fragment and substructure discovery and evaluation virtual fragment scanning: current trends, applications and web based tools fragment-based lead discovery using covalent capture methods case study from industry: the identification of high affinity beta-secretase inhibitors using fragment-based lead generation With contributions from industry experts who have successfully set up an industrial fragment-based research program, Fragment-Based Drug Discovery: A Practical Approach offers essential advice to anyone embarking on drug discovery using fragments and those looking for a new approach to screening for drugs.