Chemometric Methods in Molecular Design PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Chemometric Methods in Molecular Design PDF full book. Access full book title Chemometric Methods in Molecular Design by Han van de Waterbeemd. Download full books in PDF and EPUB format.
Author: Han van de Waterbeemd
Publisher: John Wiley & Sons
ISBN: 352761544X
Category : Science
Languages : en
Pages : 379
Get Book Here
Book Description
The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd
Author: Han van de Waterbeemd
Publisher: John Wiley & Sons
ISBN: 352761544X
Category : Science
Languages : en
Pages : 379
Get Book Here
Book Description
The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd
Author: Gisbert Schneider
Publisher: John Wiley & Sons
ISBN: 9783527314324
Category : Science
Languages : en
Pages : 284
Get Book Here
Book Description
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).
Author: Charles E. Bugg
Publisher: Springer Science & Business Media
ISBN: 1461233747
Category : Science
Languages : en
Pages : 292
Get Book Here
Book Description
This book contains the papers that were presented at the "Crystallo graphic and Modeling Methods in Molecular Design Symposium" in Gulf Shores, Alabama, April 30 to May 3, 1989. During the past few years, there has been a burst of activity in this area, especially related to drug design and protein engineering projects. The purpose of the symposium and this book is to provide an up-to date review of the most recent experimental and theoretical approaches that are being used for molecular design. The book covers several re cent examples of approaches for using crystallography in conjunction with forefront modeling methods for guiding the development of en zyme inhibitors and of peptides and proteins with modified biological and physical properties. In addition, this book contains discussions of new approaches for combining crystallographic data and advanced computational techniques for aiding in the design of enzyme inhibitors and other compounds that bind to selected biological targets. This book is therefore of interest not only to molecular biologists and biochem ists, but is stimulating reading for anyone involved in structural biol ogy, pharmaceutical chemistry, enzymology, protein engineering, and biotechnology. The meeting was the third in a series of symposia initiated and spon sored by the Department of Biochemistry, University of Alabama at Birmingham.
Author: Han van de Waterbeemd
Publisher: John Wiley & Sons
ISBN: 3527615660
Category : Science
Languages : en
Pages : 363
Get Book Here
Book Description
The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors. Topics covered include * combination of statistical methods and molecular modeling tools * rational use of databases * advanced statistical techniques * neural networks and expert systems in molecular design This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry.
Author: Han van de Waterbeemd
Publisher:
ISBN:
Category : Medical
Languages : en
Pages : 228
Get Book Here
Book Description
This book provides an overview of statistical chemometric methods used in the rapidly changing arena of drug discovery. It deals with physicochemical molecular descriptors, modern statistical methods to study structure-property and structure-activity relationships, including three-dimensional QSAR approaches and the concepts of molecular diversity. All scientists who investigate quantitative structure-activity relationships in medicinal, agricultural, or environmental chemistry should benefit from this book.
Author: Ramon Carbó-Dorca
Publisher: Springer Science & Business Media
ISBN: 1475732732
Category : Science
Languages : en
Pages : 365
Get Book Here
Book Description
In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.
Author: Fabiano André Narciso Fernandes
Publisher: Elsevier
ISBN: 0443215030
Category : Science
Languages : en
Pages : 565
Get Book Here
Book Description
Chemometrics: Data Treatment and Applications demonstrates the best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather than focusing on the mathematical theory involved in chemometrics, this book is meant for the industrial chemist, and academics and advanced students that want to use chemometrics in practice. Case studies on several applications are presented. Unlike existing literature, this book focuses on best practices, practical realities, and challenges when treating data, rather than on the mathematical theory. It also provides basic information on chemometrics, several chapters on how to treat, and the best practices used to treat, data from different analytical instruments, as well as case studies and uses of chemometrics in different fields. The book is written primarily for analytic chemists as practitioners in analytical laboratories and other industries. It will also be useful to academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities. - Presents topical and important chapters for the most-used analytical instruments - Focuses on practical issues in the implementation of chemometrics - Examines advances in the application of chemometrics in several fields - Includes frank perspectives on what works well for the data of a certain analytical instrument given the multiple choices of mathematical models and protocols that can be applied - Covered protocols are heavily illustrated with case studies showing their potential use and the advances in chemometrics
Author: A.L. Horvath
Publisher: Elsevier
ISBN: 0444596739
Category : Science
Languages : en
Pages : 1505
Get Book Here
Book Description
This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling techniques. The book will be of value to chemists in industries involved in the manufacture of organic chemicals such as solvents refrigerants, blood substitutes, etc. It also serves as a reference work for researchers, academics, consultants, and students interested in molecular design.
Author: Amalia Stefaniu
Publisher: BoD – Books on Demand
ISBN: 1838800670
Category : Medical
Languages : en
Pages : 192
Get Book Here
Book Description
Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.
Author: Romualdo Benigni
Publisher: CRC Press
ISBN: 0203010825
Category : Medical
Languages : en
Pages : 302
Get Book Here
Book Description
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on
