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Practical Chemoinformatics

2014-05-06 Science
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Release : 2014-05-06
Genre : Science
Kind : eBook
Book Rating : 802/5 ( reviews)

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Book Synopsis Practical Chemoinformatics by : Muthukumarasamy Karthikeyan

Download or read book Practical Chemoinformatics written by Muthukumarasamy Karthikeyan. This book was released on 2014-05-06. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemoinformatics: Theory, Practice, & Products

2006-11-23 Science
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Release : 2006-11-23
Genre : Science
Kind : eBook
Book Rating : 011/5 ( reviews)

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Book Synopsis Chemoinformatics: Theory, Practice, & Products by : Barry A. Bunin

Download or read book Chemoinformatics: Theory, Practice, & Products written by Barry A. Bunin. This book was released on 2006-11-23. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.

Tutorials in Chemoinformatics

2017-06-22 Science
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Release : 2017-06-22
Genre : Science
Kind : eBook
Book Rating : 985/5 ( reviews)

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Book Synopsis Tutorials in Chemoinformatics by : Alexandre Varnek

Download or read book Tutorials in Chemoinformatics written by Alexandre Varnek. This book was released on 2017-06-22. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemoinformatics

2018-12-10 Science
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Release : 2018-12-10
Genre : Science
Kind : eBook
Book Rating : 093/5 ( reviews)

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Book Synopsis Chemoinformatics by : Thomas Engel

Download or read book Chemoinformatics written by Thomas Engel. This book was released on 2018-12-10. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemoinformatics for Drug Discovery

2013-11-18 Science
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Release : 2013-11-18
Genre : Science
Kind : eBook
Book Rating : 100/5 ( reviews)

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Book Synopsis Chemoinformatics for Drug Discovery by : Jürgen Bajorath

Download or read book Chemoinformatics for Drug Discovery written by Jürgen Bajorath. This book was released on 2013-11-18. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.

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