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Ligand Efficiency Indices For Drug Discovery

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Ligand Efficiency Indices for Drug Discovery

Ligand Efficiency Indices for Drug Discovery Book
Author : Celerino Abad-Zapatero
Publisher : Academic Press
Release : 2013-01-22
ISBN : 0124046827
Language : En, Es, Fr & De

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Book Description :

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

The Medicinal Chemist s Guide to Solving ADMET Challenges

The Medicinal Chemist s Guide to Solving ADMET Challenges Book
Author : Patrick Schnider
Publisher : Royal Society of Chemistry
Release : 2021-08-20
ISBN : 1839160497
Language : En, Es, Fr & De

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Book Description :

The Medicinal Chemist’s Guide to Solving ADMET Challenges summarizes a series of design strategies and tactics that have been successfully employed across pharmaceutical and academic laboratories to solve common ADMET issues. These are exemplified with a curated collection of concrete examples displayed in a highly visual “table-of-contents” style format, allowing readers to rapidly identify the most promising approaches applicable to their own challenges. Each ADMET parameter is introduced in a concise yet comprehensive manner and includes background, relevance and screening strategies. Medicinal chemistry knowledge of how best to modify molecular structure to solve ADMET issues is challenging to retrieve from the literature, public databases and even corporate data warehouses. The Medicinal Chemist’s Guide to Solving ADMET Challenges addresses this gap by presenting state-of-the-art design strategies put together by a global group of experienced medicinal chemists and ADMET experts across academia and the pharmaceutical industry.

Fragment based Drug Discovery

Fragment based Drug Discovery Book
Author : Daniel A. Erlanson,Wolfgang Jahnke
Publisher : John Wiley & Sons
Release : 2016-02-23
ISBN : 352733775X
Language : En, Es, Fr & De

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Book Description :

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.

Successful Drug Discovery

Successful Drug Discovery Book
Author : János Fischer,David P. Rotella
Publisher : John Wiley & Sons
Release : 2015-01-30
ISBN : 352767845X
Language : En, Es, Fr & De

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Book Description :

The first volume of the book series "Successful Drug Discovery" is focusing on new drug discoveries during the last decade, from established drugs to recently introduced drugs of all kinds: small-molecule-, peptide-, and protein-based drugs. The role of serendipity is analyzed in some very successful drugs where the research targets of the lead molecule and the drug are different. Phenotypic and target-based drug discovery approaches are discussed from the viewpoint of pioneer drugs and analogues. This volume gives an excellent overview of insulin analogues including a discussion of the properties of rapid-acting and long-acting formulations of this important hormone. The major part of the book is devoted to case histories of new drug discoveries described by their key inventors. Eight case histories range across many therapeutic fields. The goal of this book series is to help the participants of the drug research community with a reference book series and to support teaching in medicinal chemistry with case histories and review articles of new drugs.

Modern Approaches in Drug Discovery

Modern Approaches in Drug Discovery Book
Author : Anonim
Publisher : Academic Press
Release : 2018-10-31
ISBN : 0128153849
Language : En, Es, Fr & De

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Book Description :

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

Fragment Based Drug Discovery and X Ray Crystallography

Fragment Based Drug Discovery and X Ray Crystallography Book
Author : Thomas G. Davies,Marko Hyvönen
Publisher : Springer Science & Business Media
Release : 2012-01-23
ISBN : 3642275397
Language : En, Es, Fr & De

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Book Description :

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

Fragment Based Drug Discovery

Fragment Based Drug Discovery Book
Author : Steven Howard,Chris Abell
Publisher : Royal Society of Chemistry
Release : 2015-07-03
ISBN : 1849739080
Language : En, Es, Fr & De

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Book Description :

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.

Fragment Based Methods in Drug Discovery

Fragment Based Methods in Drug Discovery Book
Author : Anthony E. Klon
Publisher : Humana Press
Release : 2015-02-24
ISBN : 9781493924851
Language : En, Es, Fr & De

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Book Description :

This volume covers the techniques necessary for a successful fragment-based drug design project, beginning from defining the problem in terms of preparing the protein model, identifying potential binding sites, and the consideration of various candidate fragments for simulation. The second part discusses the technical aspects that various methods have used to simulate fragment binding to a target protein by using Monte Carlo, molecular dynamics, and docking algorithms. After simulations, fragments are assembled into molecules using a variety of approaches, which are explored next. A discussion of design strategies and consideration of drug-like properties is included as part of the design process at this stage. Finally, several examples of successful fragment-based drug design projects are presented. Written for the Methods in Molecular Biology series, this work contains the kind of detailed description and implementation advice to encourage success in the lab. Practical and cutting-edge, Fragment-Based Methods in Drug Discovery takes into account the great accomplishments in the field to provide an ideal guide for researchers continuing to investigate this exciting area of pharmacological study.

The Practice of Medicinal Chemistry

The Practice of Medicinal Chemistry Book
Author : Camille Georges Wermuth,David Aldous,Pierre Raboisson,Didier Rognan
Publisher : Elsevier
Release : 2015-07-01
ISBN : 012417213X
Language : En, Es, Fr & De

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Book Description :

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

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

Progress in Medicinal Chemistry

Progress in Medicinal Chemistry Book
Author : Anonim
Publisher : Elsevier
Release : 2009-11-15
ISBN : 9780080950860
Language : En, Es, Fr & De

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Book Description :

Progress in Medicinal Chemistry provides a review of eclectic developments in medicinal chemistry. This volume continues in the serial's tradition of providing an insight into the skills required of the modern medicinal chemist; in particular, the use of an appropriate selection of the wide range of tools now available to solve key scientific problems. *Presents the latest research in the field of drug discovery *Publishes on a twice yearly basis to bring you the most innovative updates in medicinal chemistry *Available as an online resource via ScienceDirect

Real World Drug Discovery

Real World Drug Discovery Book
Author : Robert M. Rydzewski
Publisher : Elsevier
Release : 2010-07-07
ISBN : 9780080914886
Language : En, Es, Fr & De

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Book Description :

Drug discovery increasingly requires a common understanding by researchers of the many and diverse factors that go into the making of new medicines. The scientist entering the field will immediately face important issues for which his education may not have prepared him: project teams, patent law, consultants, target product profiles, industry trends, Gantt charts, target validation, pharmacokinetics, proteomics, phenotype assays, biomarkers, and many other unfamiliar topics for which a basic understanding must somehow be obtained. Even the more experienced scientist can find it frustratingly difficult to get an overview of the many factors involved in modern drug discovery and often only after years of exploring does a whole and integrated picture emerge in the mind of the researcher. Real World Drug Discovery: A Chemist’s Guide to Biotech and Pharmaceutical Research presents this kind of map of the landscape of drug discovery. In a single, readable volume it outlines processes and explains essential concepts and terms for the recent science graduate wondering what to expect in pharma or biotech, the medicinal chemist seeking a broader and more timely understanding of the industry, or the contractor or collaborator whose understanding of the commercial drug discovery process could increase the value of his contribution to it. Interviews with well-known experts in many of the fields involved, giving insightful comments from authorities on many of the sub-disciplines important to cutting edge drug discovery. Helpful suggestions gleaned from years of experience in biotech and pharma, which represents a repository drug discovery "lore" not previously available in any book. "Periodic Table of Drugs" listing current top-selling drugs arranged by target and laid out so that structural similarities and differences are plain and clear. Extensive use of diagrams to illustrate concepts like biotech startup models, preteomic profiling for target identification, Gantt charts for project planning, etc.

Fragment Based Drug Discovery

Fragment Based Drug Discovery Book
Author : Edward R. Zartler,Michael Shapiro
Publisher : John Wiley & Sons
Release : 2008-11-20
ISBN : 0470721561
Language : En, Es, Fr & De

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Book Description :

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.

Structure Based Drug Discovery

Structure Based Drug Discovery Book
Author : Roderick E Hubbard
Publisher : Royal Society of Chemistry
Release : 2007-10-31
ISBN : 1847552544
Language : En, Es, Fr & De

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Book Description :

Structure-based drug discovery is a collection of methods that exploits the ability to determine and analyse the three dimensional structure of biological molecules. These methods have been adopted and enhanced to improve the speed and quality of discovery of new drug candidates. After an introductory overview of the principles and application of structure-based methods in drug discovery, this book then describes the essential features of the various methods. Chapters on X-ray crystallography, NMR spectroscopy, and computational chemistry and molecular modelling describe how these particular techniques have been enhanced to support rational drug discovery, with discussions on developments such as high throughput structure determination, probing protein-ligand interactions by NMR spectroscopy, virtual screening and fragment-based drug discovery. The concluding chapters complement the overview of methods by presenting case histories to demonstrate the major impact that structure-based methods have had on discovering drug molecules. Written by international experts from industry and academia, this comprehensive introduction to the methods and practice of structure-based drug discovery not only illustrates leading-edge science but also provides the scientific background for the non-expert reader. The book provides a balanced appraisal of what structure-based methods can and cannot contribute to drug discovery. It will appeal to industrial and academic researchers in pharmaceutical sciences, medicinal chemistry and chemical biology, as well as providing an insight into the field for recent graduates in the biomolecular sciences.

Lead Generation Approaches in Drug Discovery

Lead Generation Approaches in Drug Discovery Book
Author : Zoran Rankovic,Richard Morphy
Publisher : John Wiley & Sons
Release : 2010-04-07
ISBN : 9780470584163
Language : En, Es, Fr & De

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Book Description :

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.

Structure activity Relationship Studies in Drug Development by NMR Spectroscopy

Structure activity Relationship Studies in Drug Development by NMR Spectroscopy Book
Author : Atta-ur- Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Release : 2011
ISBN : 1608051641
Language : En, Es, Fr & De

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Book Description :

"NMR (Nuclear Magnetic Resonance) Spectroscopy has found significant applications in drug discovery based on its capacity to map molecular interactions at the atomic level. Chemical shifts, cross relaxation, and exchange of protons are among the NMR parame"

Lead Generation

Lead Generation Book
Author : Jörg Holenz
Publisher : John Wiley & Sons
Release : 2016-03-16
ISBN : 3527677070
Language : En, Es, Fr & De

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Book Description :

In this comprehensive two-volume resource on the topic senior lead generation medicinal chemists present a coherent view of the current methods and strategies in industrial and academic lead generation. This is the first book to combine both standard and innovative approaches in comparable breadth and depth, including several recent successful lead generation case studies published here for the first time. Beginning with a general discussion of the underlying principles and strategies, individual lead generation approaches are described in detail, highlighting their strengths and weaknesses, along with all relevant bordering disciplines like e.g. target identification and validation, predictive methods, molecular recognition or lead quality matrices. Novel lead generation approaches for challenging targets like DNA-encoded library screening or chemical biology approaches are treated here side by side with established methods as high throughput and affinity screening, knowledge- or fragment-based lead generation, and collaborative approaches. Within the entire book, a very strong focus is given to highlight the application of the presented methods, so that the reader will be able to learn from real life examples. The final part of the book presents several lead generation case studies taken from different therapeutic fields, including diabetes, cardiovascular and respiratory diseases, neuroscience, infection and tropical diseases. The result is a prime knowledge resource for medicinal chemists and for every scientist involved in lead generation.

Lead Generation 2 Volume Set

Lead Generation  2 Volume Set Book
Author : Jörg Holenz
Publisher : John Wiley & Sons
Release : 2016-06-27
ISBN : 3527333290
Language : En, Es, Fr & De

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Book Description :

In this comprehensive two-volume resource on the topic senior lead generation medicinal chemists present a coherent view of the current methods and strategies in industrial and academic lead generation. This is the first book to combine both standard and innovative approaches in comparable breadth and depth, including several recent successful lead generation case studies published here for the first time. Beginning with a general discussion of the underlying principles and strategies, individual lead generation approaches are described in detail, highlighting their strengths and weaknesses, along with all relevant bordering disciplines like e.g. target identification and validation, predictive methods, molecular recognition or lead quality matrices. Novel lead generation approaches for challenging targets like DNA-encoded library screening or chemical biology approaches are treated here side by side with established methods as high throughput and affinity screening, knowledge- or fragment-based lead generation, and collaborative approaches. Within the entire book, a very strong focus is given to highlight the application of the presented methods, so that the reader will be able to learn from real life examples. The final part of the book presents several lead generation case studies taken from different therapeutic fields, including diabetes, cardiovascular and respiratory diseases, neuroscience, infection and tropical diseases. The result is a prime knowledge resource for medicinal chemists and for every scientist involved in lead generation.

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

Proceedings of 10th World Congress on Medicinal Chemistry Drug Design 2018

Proceedings of 10th World Congress on Medicinal Chemistry   Drug Design 2018 Book
Author : ConferenceSeries
Publisher : ConferenceSeries
Release : 2023-01-31
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

June 14-15, 2018 Barcelona,Spain Key Topics : Medicinal Chemistry, Pharmaceutical Sciences, Drug Design and Drug Development, CADD (Computer Aided Drug Design), Bioorganic and Medicinal Chemistry, Pharmacology and toxicology, Anticancer agents in Medicinal Chemistry, Analytical Chemistry, Pharmaceutical Industry, Organic Chemistry, Clinical Pharmacology, Evolution of Organic and Medicinal Chemistry in Pharma, Organic and Medicinal Chemistry Technologies for Drug Discovery, QSAR (Quantitative Structure-Activity Relationship) Fragment-Based Drug Design, Applications of Organic and Medicinal Chemistry in Drug Discovery, Market Dynamics, Conclusions and Future Trends, Medicinal Plants,