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Author: James Devillers Publisher: Academic Press ISBN: 9780080537382 Category : Science Languages : en Pages : 284
Book Description
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: James Devillers Publisher: Academic Press ISBN: 9780080537382 Category : Science Languages : en Pages : 284
Book Description
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: Munish Puri Publisher: Academic Press ISBN: 0128017449 Category : Medical Languages : en Pages : 440
Book Description
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
Author: Kunal Roy Publisher: Elsevier ISBN: 0443186391 Category : Medical Languages : en Pages : 768
Book Description
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. Presents chemometrics, cheminformatics and machine learning methods under a single reference Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design Highlights special topics of computational drug design and available tools and databases
Author: Hugo Kubinyi Publisher: Springer Science & Business Media ISBN: 0306468573 Category : Science Languages : en Pages : 417
Book Description
Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.
Author: Gisbert Schneider Publisher: CRC Press ISBN: 149871370X Category : Science Languages : en Pages : 169
Book Description
A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.
Author: Gisbert Schneider Publisher: Wiley-VCH ISBN: 9783527334612 Category : Medical Languages : en Pages : 0
Book Description
Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.
Author: Jure Zupan Publisher: Wiley-VCH ISBN: 9783527297788 Category : Science Languages : en Pages : 0
Book Description
The second edition of this highly regarded text has been substantially expanded. Part VI "Applications" is updated from 12 to 21 examples with a new focus on applications in the area of drug design. From reviews of the first edition: ?This book offers a sound introduction to artificial neuronal networks, with insights into their architecture, functioning, and applications, which is intended not only for chemists... The excellent quality of the contents and the presentation should ensure that it reaches a wide international readership.?(Angewandte Chemie) 'One of the most useful aspects of the book is a walk-through of the whole process for each application: experimental design, choice and organization of the data, selection of network architecture and parameters, and analysis of the results... The careful approach embodied in this book is an antidote to the hype which has attended neuronal networks in recent years.' (Journal of the American Chemical Society) '... highly recommended ... could become a scientific bestseller ...' (Spectroscopy Europe) 'The attractive and clear presentation of this book make it recommendable to the complete novice.' (The Analyst) 'We strongly recommend it for library purchase and it will be a useful text for lecture courses.' (Chemistry & Industry)
Author: Johann Gasteiger Publisher: ISBN: 9783527306800 Category : Cheminformatics Languages : en Pages : 1870
Book Description
"The new discipline of chemoinformatics covers the application of computer-assisted methods to chemical problems such as information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design. ... this four-volume Handbook contains in-depth contributions from top authors from around the world, with the content organized into chapters dealing with the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as applications"--Back cover.
Author: Li Di Publisher: Elsevier ISBN: 0080557619 Category : Science Languages : en Pages : 549
Book Description
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. Serves as an essential working handbook aimed at scientists and students in medicinal chemistry Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Author: James Devillers
Author: James Devillers
Author: Munish Puri
Author: James Devillers
Author: Kunal Roy
Author: Hugo Kubinyi
Author: Gisbert Schneider
Author: Gisbert Schneider
Author: Jure Zupan
Author: Johann Gasteiger
Author: Li Di