Exploring Quantitative Structure Activity Relationships Qsar Fundamentals And Applications In Chemistry And Biology
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| Author | : Kunal Roy |
| Publisher | : Academic Press |
| Total Pages | : 494 |
| Release | : 2015-03-03 |
| Genre | : Medical |
| ISBN | : 0128016337 |
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
| Author | : Corwin Hansch |
| Publisher | : |
| Total Pages | : 584 |
| Release | : 1995 |
| Genre | : Medical |
| ISBN | : |
[Volume 2]: This volume contains comprehensive tables of physicochemical parameters (substituent constants and octanol-water log P values) that are necessary for Quantitative Structure-Activity Relationships (QSAR) and qualitative SAR. Almost all of the world's environmental protection agencies require log P values for new industrial chemicals. These values were collected over 25 years by two of the most renowned researchers in the field.
| Author | : Andrew R. Leach |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 286 |
| Release | : 2003-05-31 |
| Genre | : Science |
| ISBN | : 9781402013478 |
This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
| Author | : H. John Smith |
| Publisher | : CRC Press |
| Total Pages | : 578 |
| Release | : 1998-05-15 |
| Genre | : Medical |
| ISBN | : 9789057020377 |
The third edition of this popular textbook builds on the excellent foundations laid down by the earlier editions. It provides a thorough introduction to the principles of rational drug design, adopting a 'from the bench to the market place' approach. As knowledge of biological systems has expanded and the number of techniques available for exploring and visualizing their components has increased, it has become possible to design drugs specifically for a given target. This unique insight has revolutionized the process of drug development for specific disease states, and in this textbook both novel and established approaches are incorporated. The introductory text explains the principles of drug design using real examples. These illustrate the discovery of 'lead' compounds and their manipulation to produce non-toxic drug candidates that will be successfully metabolized to interact with target receptors in a predicted fashion. In addition to fully updating the contents of the previous edition, the Editor has included important new sections on the pharmacological consequences of drug chirality, agonists and antagonists of neurotransmitters, and the process involved in proceeding from program sanction to clinical trials
| Author | : James Devillers |
| Publisher | : CRC Press |
| Total Pages | : 826 |
| Release | : 2000-03-09 |
| Genre | : Mathematics |
| ISBN | : 9789056992392 |
Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
| Author | : H. Jphn Smith |
| Publisher | : CRC Press |
| Total Pages | : 684 |
| Release | : 2005-10-10 |
| Genre | : Medical |
| ISBN | : 0203304152 |
Advances in knowledge and technology have revolutionized the process of drug development, making it possible to design drugs for a given target or disease. Building on the foundation laid by the previous three editions, Smith and Williams Introduction to the Principles of Drug Design and Action, Fourth Edition includes the latest informatio
| Author | : David J. Hoffman |
| Publisher | : CRC Press |
| Total Pages | : 1316 |
| Release | : 2002-11-13 |
| Genre | : Science |
| ISBN | : 142003250X |
Completely revised and updated with 18 new chapters, this second edition includes contributions from over 75 international experts. Also, a Technical Review Board reviewed all manuscripts for accuracy and currency. Focusing on toxic substance and how they affect the ecosystems worldwide, the book presents methods for quantifying and measuring ecotoxicological effects in the field and in the lab, as well as methods for estimating, predicting, and modeling in ecotoxicology studies. This is the definitive reference for students, researchers, consultants, and other professionals in the environmental sciences, toxicology, chemistry, biology, and ecology - in academia, industry, and government.
| Author | : Kenny B. Lipkowitz |
| Publisher | : John Wiley & Sons |
| Total Pages | : 458 |
| Release | : 2009-09-22 |
| Genre | : Science |
| ISBN | : 0470126159 |
Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways to Compute the Correct Lipophilic/Hydrophilic Behavior of Molecules are Taught in Chapter 5. Chapter 6 is an Exposition of Realistically Simulating DNA in the Complex Milieu of Ions that Surround it. An Appendix to this Volume Gives A Compendium of Software and Internet Tools for Computational Chemistry. -From Reviews of the Series . This Well-Respected Series Continues the Fine Selection of Topics and Presentation Qualities Set Forth by the Previous Members. For Example, Each Chapter Contains Thorough Treatment of the Theory Behind the Topic Being Covered. Moreover, the Background Material is Followed by Ample Timely Examples Culled From Recent Literature. Journal of Medicinal Chemistry
| Author | : James Devillers |
| Publisher | : Academic Press |
| Total Pages | : 309 |
| Release | : 1996-08-09 |
| Genre | : Technology & Engineering |
| ISBN | : 0080537383 |
Comprehensive and impeccably edited, Neural Networks in QSAR and Drug Design is the first book to present an all-inclusive coverage of the topic. The book provides a practice-oriented introduction to the different neural network paradigms, allowing the reader to easily understand and reproduce the results demonstrated. Numerous examples are detailed, demonstrating a variety of applications to QSAR and drug design.The contributors include some of the most distinguished names in the field, and the book provides an exhaustive bibliography, guiding readers to all the literature related to a particular type of application or neural network paradigm. The extensive index acts as a guide to the book, and makes retrieving information from chapters an easy task. A further research aid is a list of software with indications of availablility and price, as well as the editors scale rating the ease of use and interest/price ratio of each software package. The presentation of new, powerful tools for modeling molecular properties and the inclusion of many important neural network paradigms, coupled with extensive reference aids, makes Neural Networks in QSAR and Drug Design an essential reference source for those on the frontiers of this field. - Presents the first coverage of neural networks in QSAR and Drug Design - Allows easy understanding and reproduction of the results described within - Includes an exhaustive bibliography with more than 200 references - Provides a list of applicable software packages with availability and price
| Author | : Matthias Dehmer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 437 |
| Release | : 2012-09-13 |
| Genre | : Medical |
| ISBN | : 3527645012 |
This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.
