Tutorials In Chemoinformatics 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 Tutorials In Chemoinformatics PDF full book. Access full book title Tutorials In Chemoinformatics.
Author | : Alexandre Varnek |
Publisher | : John Wiley & Sons |
Total Pages | : 488 |
Release | : 2017-06-22 |
Genre | : Science |
ISBN | : 1119137985 |
Download Tutorials in Chemoinformatics Book in PDF, ePub and Kindle
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 | : Alexandre Varnek |
Publisher | : John Wiley & Sons |
Total Pages | : 501 |
Release | : 2017-08-14 |
Genre | : Science |
ISBN | : 1119137969 |
Download Tutorials in Chemoinformatics Book in PDF, ePub and Kindle
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 |
Publisher | : Springer |
Total Pages | : 546 |
Release | : 2014-05-06 |
Genre | : Science |
ISBN | : 8132217802 |
Download Practical Chemoinformatics Book in PDF, ePub and Kindle
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 | : Fidele Ntie-Kang |
Publisher | : Walter de Gruyter GmbH & Co KG |
Total Pages | : 343 |
Release | : 2021-11-22 |
Genre | : Science |
ISBN | : 3110668890 |
Download Advanced Concepts and Applications Book in PDF, ePub and Kindle
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 | : Thomas Engel |
Publisher | : John Wiley & Sons |
Total Pages | : 416 |
Release | : 2018-04-19 |
Genre | : Science |
ISBN | : 3527806520 |
Download Applied Chemoinformatics Book in PDF, ePub and Kindle
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 | : Johann Gasteiger |
Publisher | : John Wiley & Sons |
Total Pages | : 680 |
Release | : 2006-12-13 |
Genre | : Science |
ISBN | : 3527606505 |
Download Chemoinformatics Book in PDF, ePub and Kindle
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 | : Johann Gasteiger |
Publisher | : |
Total Pages | : 1870 |
Release | : 2003 |
Genre | : Cheminformatics |
ISBN | : 9783527306800 |
Download Handbook of Chemoinformatics Book in PDF, ePub and Kindle
"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 | : Siddra Ijaz |
Publisher | : Springer Nature |
Total Pages | : 373 |
Release | : |
Genre | : |
ISBN | : 9819708141 |
Download Trends in Plant Biotechnology Book in PDF, ePub and Kindle
Author | : Thomas Engel |
Publisher | : John Wiley & Sons |
Total Pages | : 611 |
Release | : 2018-12-10 |
Genre | : Science |
ISBN | : 3527331093 |
Download Chemoinformatics Book in PDF, ePub and Kindle
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.
Author | : |
Publisher | : Academic Press |
Total Pages | : 337 |
Release | : 2018-10-31 |
Genre | : Science |
ISBN | : 0128153849 |
Download Modern Approaches in Drug Discovery Book in PDF, ePub and Kindle
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