Handbook of Chemoinformatics Algorithms 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 Handbook of Chemoinformatics Algorithms PDF full book. Access full book title Handbook of Chemoinformatics Algorithms by Jean-Loup Faulon. Download full books in PDF and EPUB format.
Author: Jean-Loup Faulon
Publisher: CRC Press
ISBN: 142008299X
Category : Computers
Languages : en
Pages : 454
Get Book Here
Book Description
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp
Author: Jean-Loup Faulon
Publisher: CRC Press
ISBN: 142008299X
Category : Computers
Languages : en
Pages : 454
Get Book Here
Book Description
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp
Author: Johann Gasteiger
Publisher:
ISBN: 9783527306800
Category : Cheminformatics
Languages : en
Pages : 1870
Get Book Here
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: Alexandre Varnek
Publisher: John Wiley & Sons
ISBN: 1119137969
Category : Science
Languages : en
Pages : 501
Get Book Here
Book Description
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: Thomas Engel
Publisher: John Wiley & Sons
ISBN: 3527331093
Category : Science
Languages : en
Pages : 611
Get Book Here
Book Description
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: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 9783527628773
Category : Science
Languages : en
Pages : 1257
Get Book Here
Book Description
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Author: Petr Kolman
Publisher: Springer
ISBN: 3642258700
Category : Computers
Languages : en
Pages : 355
Get Book Here
Book Description
This book constitutes the revised selected papers of the 37th International Workshop on Graph-Theoretic Concepts in Computer Science, WG 2011, held at Teplá Monastery, Czech Republic, in June 2011. The 28 revised papers presented were carefully reviewed and selected from 52 submissions. The workshop aims at merging theory and practice by demonstrating how concepts from graph theory can be applied to various areas in computer science, and by extracting new graph theoretic problems from applications.
Author: Guozhu Dong
Publisher: CRC Press
ISBN: 1439854335
Category : Business & Economics
Languages : en
Pages : 428
Get Book Here
Book Description
A Fruitful Field for Researching Data Mining Methodology and for Solving Real-Life ProblemsContrast Data Mining: Concepts, Algorithms, and Applications collects recent results from this specialized area of data mining that have previously been scattered in the literature, making them more accessible to researchers and developers in data mining and
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400707118
Category : Science
Languages : en
Pages : 1451
Get Book Here
Book Description
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author: Om Silakari
Publisher: Academic Press
ISBN: 0128205474
Category : Medical
Languages : en
Pages : 398
Get Book Here
Book Description
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
Author: C. Gopi Mohan
Publisher: Springer
ISBN: 3030052826
Category : Science
Languages : en
Pages : 414
Get Book Here
Book Description
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
