June 15, 2021

Download Ebook Free Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Release Date : 2020-11-05
Category : Business & Economics
Total pages :396
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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Quantitative Molecular Pharmacology and Informatics in Drug Discovery

Quantitative Molecular Pharmacology and Informatics in Drug Discovery
Author : Michael Lutz,Terry Kenakin
Publisher : John Wiley & Sons
Release Date : 2000-01-10
Category : Medical
Total pages :428
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Quantitative Molecular Pharmacology and Informatics in Drug Discovery Michael Lutz, Section Head, Cheminformatics Group and Terry Kenakin, Principal Research Scientist, Glaxo Wellcome Research and Development, Research Triangle Park, NC, USA Quantitative Molecular Pharmacology and Informatics in Drug Discovery combines pharmacology, genetics and statistics to provide a complete guide to the modern drug discovery process. The book discusses the pharmacology of drug testing and provides a detailed description of the statistical methods used to analyze the resulting data. Application of genetic and genomic tools for identification of biological targets is reviewed in the context of drug discovery projects. Covering both the theoretical principles upon which the techniques are based and the practicalities of drug discovery, this informative guide. * outlines in step-by-step detail the advantages and disadvantages of each technology and approach and links these to the type of chemical target being sought after in the drug discovery process; and, * provides excellent demonstrations of how to use powerful pharmacological and statistical tools to optimize high-throughput screening assays. Written by two internationally known and well-regarded experts, this book is an essential reference for research and development scientists working in the pharmaceutical and biotechnology industries. It will also be useful for postgraduates studying pharmacology and applied statistics.

Chemoinformatics

Chemoinformatics
Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Release Date : 2004
Category : Medical
Total pages :524
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Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening
Author : Alexandre Varnek,Alexander Tropsha
Publisher : Unknown
Release Date : 2008
Category : Mathematics
Total pages :338
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Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening.Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term virtual screening is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds.Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline.The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores.Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery.However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

Chemogenomics

Chemogenomics
Author : Edgar Jacoby
Publisher : Humana
Release Date : 2009-09-17
Category : Medical
Total pages :320
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The establishment, analysis, prediction, and expansion of a comprehensive ligand-target Structure-Activity Relationship (SAR) in the post-genomic era presents a key research challenge for this century. In Chemogenomics: Methods and Applications, experts from academia and industry explore cutting-edge in vitro and in silico approaches available today and outline the relevant aspects of chemistry, biology, and molecular informatics which are the cornerstones of chemogenomics, thus combining introductory concepts with detailed methods and protocols. Covering topics such as target family-oriented compound library design, drug discovery targeting the purinome and co-factor binding sites, as well as the pocketome engine and molecular interaction field approaches, the book emphasizes systemization as an advantage to furthering the difficult science of drug discovery. As a volume in the highly successful Methods in Molecular BiologyTM series format, this work provides the kind of detailed description and implementation advice that is crucial for getting optimal results. Authoritative and practical, Chemogenomics: Methods and Applications presents content which will be of enormous value to those striving for the discovery of new and better therapies for diseases.

The Emergence of 'internetable' Health Care

The Emergence of 'internetable' Health Care
Author : Daniel R. Masys
Publisher : Unknown
Release Date : 1997
Category : Internet
Total pages :1059
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CAD/CAM Abstracts

CAD/CAM Abstracts
Author : Anonim
Publisher : Unknown
Release Date : 1989
Category : CAD/CAM systems
Total pages :129
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Computer-based Support for Clinical Guidelines and Protocols

Computer-based Support for Clinical Guidelines and Protocols
Author : Barbara Heller
Publisher : John Wiley & Sons
Release Date : 2001
Category : Medical
Total pages :149
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Title page -- Contents -- Preface -- Vorwort -- Summary -- Zusammenfassung -- Clinical Knowledge Management to Support Evidence-Based Medicine -- The PROforma Guideline Specification Language: Progress and Prospects -- Specification, Execution and Management of Clinical Test Ordering Protocols: A Database Approach -- PIERCE Program: Informatics Support for Multi-Site Clinical Research: An Environment for Consensual Use of Clinical Protocols and Clinical Trials -- Is Workflow Management Appropriate for Therapy Planning? -- Developing a Knowledge-Based Tool for Authoring Clinical Trial Protocols -- An Experiment in Sharing and Reusing OncoDoc's Breast Cancer Guideline Knowledge -- Guide-X - A Step-by-Step, Markup-Based Approach to Guideline Formalisation -- Representation Formalisms and Computational Methods for Modeling Guideline-Based Patient Care -- Automating Dynamic Decision Model Construction to Support Clinical Practice Guideline Development -- Author Index

Genetic Engineering News

Genetic Engineering News
Author : Anonim
Publisher : Unknown
Release Date : 2003
Category : Genetic engineering
Total pages :129
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Documentation Abstracts

Documentation Abstracts
Author : Anonim
Publisher : Unknown
Release Date : 1997
Category : Documentation
Total pages :129
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Government Reports Announcements & Index

Government Reports Announcements & Index
Author : Anonim
Publisher : Unknown
Release Date : 1996
Category : Science
Total pages :129
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A Medical Informatics Odyssey

A Medical Informatics Odyssey
Author : Suzanne Bakken
Publisher : Unknown
Release Date : 2001
Category : Information storage and retrieval systems
Total pages :1115
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AMIA 2001: Medical Medical Informatics Odyssey provides a venue to learn the past and to envision the future role of medical informatics innovations in the discovery, creation, and application of biomedical knowledge; the delivery of health care in a wide variety of settings; and the health of the public. In addition, a panel examines the 20-year history of nursing at the Symposium. A second special track on Patient Safety, partially supported by funding from the Agency for Healthcare Research and Quality, is specifically designed to highlight the Symposium content focused on system strategies to reduce medical errors and improve patient safety.

New Scientist

New Scientist
Author : Anonim
Publisher : Unknown
Release Date : 2005
Category : Science
Total pages :129
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Dissertation Abstracts International

Dissertation Abstracts International
Author : Anonim
Publisher : Unknown
Release Date : 1983-10
Category : Dissertations, Academic
Total pages :129
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Data Mining III

Data Mining III
Author : A. Zanasi
Publisher : Wit Pr/Computational Mechanics
Release Date : 2002
Category : Computers
Total pages :1011
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Data mining brings together techniques from machine learning, pattern recognition, statistics, databases, linguistics and visualization in order to extract information from large databases. Originally principally concerned with behavioural applications, such as the understanding of customer behaviour, its scope has now been widened with the introduction of Text Mining techniques. Areas now encompassed by data mining include military, market, and competitive intelligence applications, taxonomies and internet search techniques, and knowledge management applications.