Molecular Similarity Concepts And Applications For Pharmaceutical Research

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Molecular Similarity - Concepts and Applications for Pharmaceutical Research

Dr Philip Hajduk,Dr Steven Muchmore
Molecular Similarity Concepts and Applications for Pharmaceutical Research Book PDF

Author : Dr Philip Hajduk,Dr Steven Muchmore
Publisher : Wiley
Page : 352 pages
File Size : 41,8 Mb
Release : 2013-07-22
Category : Medical
ISBN : 1119993709

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Molecular Similarity - Concepts and Applications for Pharmaceutical Research by Dr Philip Hajduk,Dr Steven Muchmore Pdf

Molecular similarity is the foundational principle for drug design, wherein new molecules are designed that are “similar enough” to known compounds to have a good chance at being active but “different enough” to have a chance at being superior. Quantifying the level of similarity or dissimilarity between two molecules has been a long-standing area of investigation, and decades of research have yielded an impressive array of tools and techniques for measuring and calculating these relationships. Molecular Similarity: Concepts and Applications for Pharmaceutical Research provides a comprehensive review of “best practices” within the field of molecular similarity as it applies to drug design, covering fundamentals and concepts, case studies, and strategies for integration. Topics covered include: • theory and concepts in molecular similarity • 1-D, 2-D and 3-D methods for chemical similarity • biochemical similarity • target similarity – pockets and docking • integrating multiple approaches to chemical similarity • case studies in lead discovery, optimization and target discovery; kinome/GPCR profiling; polypharmacology; and off-target discovery Molecular Similarity: Concepts and Applications for Pharmaceutical Research will appeal to both the newcomer and the expert, providing a foundational text upon which to gain familiarity with the field, develop localized strategies, and conduct further research.

Concepts and Applications of Molecular Similarity

Mark A. Johnson,Gerald M. Maggiora
Concepts and Applications of Molecular Similarity Book PDF

Author : Mark A. Johnson,Gerald M. Maggiora
Publisher : Wiley-Interscience
Page : 420 pages
File Size : 54,7 Mb
Release : 1990-09-24
Category : Science
ISBN : MINN:31951D00090195W

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Concepts and Applications of Molecular Similarity by Mark A. Johnson,Gerald M. Maggiora Pdf

Offers authoritative overviews of topics related to the definition, computation and application of molecular similarity and emphasizes current research trends with molecular similarity as the unifying concept. Introduces and defines the concept of molecular similarity and explains how it can be used to explore the data containing 2-D and 3-D chemical information. Addresses the basic problem of relating chemical structures to their associated chemical and biological properties. Final chapters illustrate the use of similarity arguments in the study of chemical reaction pathways and present theoretical approaches to the concept of molecular similarity.

Computer Applications in Pharmaceutical Research and Development

Sean Ekins
Computer Applications in Pharmaceutical Research and Development Book PDF

Author : Sean Ekins
Publisher : John Wiley & Sons
Page : 840 pages
File Size : 43,7 Mb
Release : 2006-07-11
Category : Medical
ISBN : 9780470037225

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Computer Applications in Pharmaceutical Research and Development by Sean Ekins Pdf

A unique, holistic approach covering all functions and phases of pharmaceutical research and development While there are a number of texts dedicated to individual aspects of pharmaceutical research and development, this unique contributed work takes a holistic and integrative approach to the use of computers in all phases of drug discovery, development, and marketing. It explains how applications are used at various stages, including bioinformatics, data mining, predicting human response to drugs, and high-throughput screening. By providing a comprehensive view, the book offers readers a unique framework and systems perspective from which they can devise strategies to thoroughly exploit the use of computers in their organizations during all phases of the discovery and development process. Chapters are organized into the following sections: * Computers in pharmaceutical research and development: a general overview * Understanding diseases: mining complex systems for knowledge * Scientific information handling and enhancing productivity * Computers in drug discovery * Computers in preclinical development * Computers in development decision making, economics, and market analysis * Computers in clinical development * Future applications and future development Each chapter is written by one or more leading experts in the field and carefully edited to ensure a consistent structure and approach throughout the book. Figures are used extensively to illustrate complex concepts and multifaceted processes. References are provided in each chapter to enable readers to continue investigating a particular topic in depth. Finally, tables of software resources are provided in many of the chapters. This is essential reading for IT professionals and scientists in the pharmaceutical industry as well as researchers involved in informatics and ADMET, drug discovery, and technology development. The book's cross-functional, all-phases approach provides a unique opportunity for a holistic analysis and assessment of computer applications in pharmaceutics.

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Kunal Roy,Supratik Kar,Rudra Narayan Das
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book PDF

Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Academic Press
Page : 484 pages
File Size : 45,5 Mb
Release : 2015-03-03
Category : Medical
ISBN : 9780128016336

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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by Kunal Roy,Supratik Kar,Rudra Narayan Das Pdf

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Drug Discovery and Development, Volume 1

Mukund S. Chorghade
Drug Discovery and Development Volume 1 Book PDF

Author : Mukund S. Chorghade
Publisher : John Wiley & Sons
Page : 478 pages
File Size : 40,9 Mb
Release : 2006-07-18
Category : Science
ISBN : 9780471780090

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Drug Discovery and Development, Volume 1 by Mukund S. Chorghade Pdf

From first principles to real-world applications -- here is the first comprehensive guide to drug discovery and development Modern drug discovery and development require the collaborative efforts of specialists in a broadarray of scientific, technical, and business disciplines--from biochemistry to molecular biology, organic chemistry to medicinal chemistry, pharmacology to marketing. Yet surprisingly, until now, there were no authoritative references offering a complete, fully integrated picture of the process. The only comprehensive guide of its kind, this groundbreaking two-volume resource provides an overview of the entire sequence of operations involved in drug discovery and development--from initial conceptualization to commercialization to clinicians and medical practitioners. Volume 1: Drug Discovery describes all the steps in the discovery process, including conceptualizing a drug, creating a library of candidates for testing, screening candidates for in vitro and in vivo activity, conducting and analyzing the results of clinical trials, and modifying a drug as necessary. Volume 2: Drug Development delves into the nitty-gritty details of optimizing the synthetic route, drug manufacturing, outsourcing, and marketing--including drug coloring and delivery methods. Featuring contributions from a world-class team of experts, Drug Discovery and Development: * Features fascinating case studies, including the discovery and development of erythromycin analogs, Tagamet, and Ultiva (remifentanil) * Discusses the discovery of medications for bacterial infections, Parkinson's disease, psoriasis, peptic ulcers, atopic dermatitis, asthma, and cancer * Includes chapters on combinatorial chemistry, molecular biology-based drug discovery, genomics, and chemogenomics Drug Discovery and Development is an indispensable working resource for industrialchemists, biologists, biochemists, and executives who work in the pharmaceutical industry.

Advanced Concepts and Applications

Fidele Ntie-Kang
Advanced Concepts and Applications Book PDF

Author : Fidele Ntie-Kang
Publisher : Walter de Gruyter GmbH & Co KG
Page : 343 pages
File Size : 41,6 Mb
Release : 2021-11-22
Category : Science
ISBN : 9783110668896

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Advanced Concepts and Applications by Fidele Ntie-Kang Pdf

Vol. 2 of Chemoinformatics of Natural Products introduces the reader to the currently available tools for toxicity prediction, drug property prediction, an enumeration of compounds, scaffolds and functional groups in nature, computational methods for lead identification, metabolite biosynthesis, etc. Selected case studies and hands-on tutorial exercises have been included.

Advances in Molecular Similarity

R. Carbo-Dorca,P.G. Mezey
Advances in Molecular Similarity Book PDF

Author : R. Carbo-Dorca,P.G. Mezey
Publisher : Elsevier
Page : 286 pages
File Size : 45,7 Mb
Release : 1996-12-17
Category : Science
ISBN : 0080552714

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Advances in Molecular Similarity by R. Carbo-Dorca,P.G. Mezey Pdf

The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

Small Molecule Medicinal Chemistry

Werngard Czechtizky,Peter Hamley
Small Molecule Medicinal Chemistry Book PDF

Author : Werngard Czechtizky,Peter Hamley
Publisher : John Wiley & Sons
Page : 528 pages
File Size : 44,8 Mb
Release : 2015-09-21
Category : Science
ISBN : 9781118771570

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Small Molecule Medicinal Chemistry by Werngard Czechtizky,Peter Hamley Pdf

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

Advances in Molecular Similarity

R. Carbo-Dorca,P.G. Mezey
Advances in Molecular Similarity Book PDF

Author : R. Carbo-Dorca,P.G. Mezey
Publisher : JAI Press
Page : 0 pages
File Size : 41,5 Mb
Release : 1996-12-17
Category : Science
ISBN : 0762301317

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Advances in Molecular Similarity by R. Carbo-Dorca,P.G. Mezey Pdf

The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

Chemoinformatics for Drug Discovery

Jürgen Bajorath
Chemoinformatics for Drug Discovery Book PDF

Author : Jürgen Bajorath
Publisher : John Wiley & Sons
Page : 483 pages
File Size : 49,7 Mb
Release : 2013-09-25
Category : Science
ISBN : 9781118743096

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Chemoinformatics for Drug Discovery by Jürgen Bajorath Pdf

Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.

Molecular Design

Gisbert Schneider,Karl-Heinz Baringhaus
Molecular Design Book PDF

Author : Gisbert Schneider,Karl-Heinz Baringhaus
Publisher : John Wiley & Sons
Page : 284 pages
File Size : 44,6 Mb
Release : 2008-02-26
Category : Science
ISBN : 3527314326

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Molecular Design by Gisbert Schneider,Karl-Heinz Baringhaus Pdf

Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).

Chemoinformatics

Jürgen Bajorath
Chemoinformatics Book PDF

Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 55,6 Mb
Release : 2008-02-04
Category : Medical
ISBN : 9781592598021

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Chemoinformatics by Jürgen Bajorath Pdf

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Modern Methods of Drug Discovery

Alexander Hillisch,Rolf Hilgenfeld
Modern Methods of Drug Discovery Book PDF

Author : Alexander Hillisch,Rolf Hilgenfeld
Publisher : Birkhäuser
Page : 294 pages
File Size : 42,5 Mb
Release : 2012-11-28
Category : Medical
ISBN : 9783034879972

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Modern Methods of Drug Discovery by Alexander Hillisch,Rolf Hilgenfeld Pdf

Research in the pharmaceutical industry today is in many respects quite different from what it used to be only fifteen years ago. There have been dramatic changes in approaches for identifying new chemical entities with a desired biological activity. While chemical modification of existing leads was the most important approach in the 1970s and 1980s, high-throughput screening and structure-based design are now major players among a multitude of methods used in drug discov ery. Quite often, companies favor one of these relatively new approaches over the other, e.g., screening over rational design, or vice versa, but we believe that an intelligent and concerted use of several or all methods currently available to drug discovery will be more successful in the medium term. What has changed most significantly in the past few years is the time available for identifying new chemical entities. Because of the high costs of drug discovery projects, pressure for maximum success in the shortest possible time is higher than ever. In addition, the multidisciplinary character of the field is much more pronounced today than it used to be. As a consequence, researchers and project managers in the pharmaceutical industry should have a solid knowledge of the more important methods available to drug discovery, because it is the rapidly and intelligently combined use of these which will determine the success or failure of preclinical projects.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book PDF

Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publisher : Academic Press
Page : 510 pages
File Size : 40,7 Mb
Release : 2021-05-21
Category : Business & Economics
ISBN : 9780128217474

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences by Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal Pdf

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics

High-Throughput Screening in Drug Discovery

Jörg Hüser
High Throughput Screening in Drug Discovery Book PDF

Author : Jörg Hüser
Publisher : John Wiley & Sons
Page : 362 pages
File Size : 40,6 Mb
Release : 2006-12-13
Category : Science
ISBN : 9783527609369

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High-Throughput Screening in Drug Discovery by Jörg Hüser Pdf

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.