Tutorials In Chemoinformatics

Author : Alexandre Varnek
Publisher : John Wiley & Sons
Page : 501 pages
File Size : 52,9 Mb
Release : 2017-08-14
Category : Science
ISBN : 9781119137962

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Tutorials in Chemoinformatics by Alexandre Varnek Pdf

30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Author : Muthukumarasamy Karthikeyan,Renu Vyas
Publisher : Springer
Page : 546 pages
File Size : 47,5 Mb
Release : 2014-05-06
Category : Science
ISBN : 9788132217800

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Practical Chemoinformatics by Muthukumarasamy Karthikeyan,Renu Vyas Pdf

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

Author : Johann Gasteiger,Thomas Engel
Publisher : John Wiley & Sons
Page : 680 pages
File Size : 54,5 Mb
Release : 2006-12-13
Category : Science
ISBN : 9783527606504

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Chemoinformatics by Johann Gasteiger,Thomas Engel Pdf

This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.

Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 43,9 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).

Author : Fidele Ntie-Kang
Publisher : Walter de Gruyter GmbH & Co KG
Page : 343 pages
File Size : 51,9 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.

Author : Siddra Ijaz
Publisher : Springer Nature
Page : 373 pages
File Size : 40,8 Mb
Release : 2024-06-28
Category : Electronic
ISBN : 9789819708147

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Trends in Plant Biotechnology by Siddra Ijaz Pdf

Author : Anonim
Publisher : Academic Press
Page : 337 pages
File Size : 42,5 Mb
Release : 2018-10-31
Category : Science
ISBN : 9780128153840

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Modern Approaches in Drug Discovery by Anonim Pdf

Modern Approaches in Drug Discovery, Volume 611, the latest release in the Methods in Enzymology series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Target Identification and Validation, Cell Painting/High Content Imaging, Target ID using chemical probes, Mining the microbiome for targets, Data driven approaches for diversity and drug-likeness, Affinity-based screening, Fragment screening (X-ray), Array-based approaches, Hit-to-lead: assessment and improvement of drug-like properties, Hit assessment and prioritization, Lead Optimization: fine tuning and risk mitigation, and more. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Methods in Enzymology series Updated release includes the latest information on the Intrinsically Disordered Proteins

Author : Johann Gasteiger
Publisher : Unknown
Page : 1870 pages
File Size : 52,8 Mb
Release : 2003
Category : Cheminformatics
ISBN : 3527306803

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Handbook of Chemoinformatics by Johann Gasteiger Pdf

"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 : Anonim
Publisher : Elsevier
Page : 3421 pages
File Size : 47,8 Mb
Release : 2018-08-21
Category : Medical
ISBN : 9780128114322

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Encyclopedia of Bioinformatics and Computational Biology by Anonim Pdf

Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics, Three Volume Set combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

Author : Andrew R. Leach,V.J. Gillet
Publisher : Springer
Page : 255 pages
File Size : 44,9 Mb
Release : 2007-09-04
Category : Science
ISBN : 9781402062919

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An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf

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 : Johann Gasteiger,Thomas Engel
Publisher : Wiley-VCH
Page : 680 pages
File Size : 42,9 Mb
Release : 2003-11-07
Category : Science
ISBN : 3527306811

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Chemoinformatics by Johann Gasteiger,Thomas Engel Pdf

This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 660 pages
File Size : 44,8 Mb
Release : 2018-06-05
Category : Science
ISBN : 9783527342013

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Applied Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Author : Herong Yang
Publisher : HerongYang.com
Page : 324 pages
File Size : 55,6 Mb
Release : 2009-01-01
Category : Computers
ISBN : 8210379456XXX

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Linux Tutorials - Herong's Tutorial Examples by Herong Yang Pdf

This book is a collection of notes and sample codes written by the author while he was learning Linux systems. Topics include using Cockpit Web portal for admin tasks; managing users and groups; managing files and directories; managing NTFS, CIFS, EXT4, LBA, LVM file systems; using network tools and security firewall; installing CentOS systems; using SELinux (Security-Enhanced Linux) system; DNF/YUM software package manager; SSH Server configuration and client tools; managing vsftpd - Very Secure FTP daemon; managing directory service with OpenLDAP; Updated in 2024 (Version v5.44) with email topics moved to 'Email Tutorials' book. For latest updates and free sample chapters, visit https://www.herongyang.com/Linux.

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 43,9 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

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Computational Drug Design by D. C. Young Pdf

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 611 pages
File Size : 55,6 Mb
Release : 2018-12-10
Category : Science
ISBN : 9783527331093

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Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Von den Grundlagen zu Methoden - dieses Fachbuch, übersichtlich und didaktisch klar gegliedert, ist eine maßgebliche Handreichung mit allem Wissenswerten und Erläuterungen der Tools in diesem Fachgebiet.