Chemoinformatics for Drug Discovery – November 18, 2013

Chemoinformatics for Drug Discovery Hardcover – November 18, 2013

Author: Jürgen Bajorath | Language: English | ISBN: 1118139100 | Format: PDF, EPUB

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Chemoinformatics for Drug Discovery – November 18, 2013
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About the Author

JÜRGEN BAJORATH, PhD, is Chair of Life Science Informatics at the University of Bonn and also an Affiliate Professor in the Department of Biological Structure at the University of Washington. In addition, he has more than 10 years' experience in drug disovery. His research focuses on the development of computational methods for medicinal chemistry and chemical biology. Dr. Bajorath holds 26 patents, has authored more than 400 scientific articles, and edited four books.

Books with free ebook downloads available Chemoinformatics for Drug Discovery Hardcover – November 18, 2013

Hardcover: 432 pages
Publisher: Wiley; 1 edition (November 18, 2013)
Language: English
ISBN-10: 1118139100
ISBN-13: 978-1118139103
Product Dimensions: 9.3 x 6.4 x 1.2 inches
Shipping Weight: 1.8 pounds (View shipping rates and policies)
Amazon Best Sellers Rank: #2,867,363 in Books (See Top 100 in Books)

Preface vii

Contributors xiii

1 What Are Our Models Really Telling Us? A Practical Tutorial on Avoiding Common Mistakes when Building Predictive Models 1
W. Patrick Walters

2 The Challenge of Creativity in Drug Design 33
Ajay N. Jain

3 A Rough Set Theory Approach to the Analysis of Gene Expression Profiles 51
Joachim Petit, Nathalie Meurice, José Luis Medina-Franco, and Gerald M. Maggiora

4 Bimodal Partial Least-Squares Approach and Its Application to Chemogenomics Studies for Molecular Design 85
Kiyoshi Hasegawa and Kimito Funatsu

5 Stability in Molecular Fingerprint Comparison 97
Anthony Nicholls and Brian Kelley

6 C ritical Assessment of Virtual Screening for Hit Identification 113
Dagmar Stumpfe and Jürgen Bajorath

7 Chemometric Applications of Naïve Bayesian Models in Drug Discovery: Beyond Compound
Ranking 131
Eugen Lounkine, Peter S. Kutchukian, and Meir Glick

8 Chemoinformatics in Lead Optimization 149
Darren V. S. Green and Matthew Segall

9 Using Chemoinformatics Tools to Analyze Chemical Arrays in Lead Optimization 179
George Papadatos, Valerie J. Gillet, Christopher N. Luscombe, Iain M. McLay, Stephen D. Pickett, and Peter Willett

10 Exploration of Structure–Activity Relationships (SAR s) and Transfer of Key Elements in Lead
Optimization 205
Hans Matter, Stefan Güssregen, Friedemann Schmidt, Gerhard Hessler, Thorsten Naumann, and Karl-Heinz Baringhaus

11 Development and Applications of Global ADMET Models: In Silico Prediction of Human Microsomal Lability 245
Karl-Heinz Baringhaus, Gerhard Hessler, Hans Matter, and Friedemann Schmidt

12 Chemoinformatics and Beyond: Moving from Simple Models to Complex Relationships in Pharmaceutical Computational Toxicology 267
Catrin Hasselgren, Daniel Muthas, Ernst Ahlberg, Samuel Andersson, Lars Carlsson, Tobias Noeske, Jonna Stålring, and Scott Boyer

13 Applications of Cheminformatics in Pharmaceutical Research: Experiences at Boehringer Ingelheim in Germany 291
Bernd Beck, Michael Bieler, Peter Haebel, Andreas Teckentrup, Alexander Weber, and Nils Weskamp

14 Lessons Learned from 30 Years of Developing Successful Integrated Cheminformatic Systems 321
Michael S. Lajiness and Thomas R. Hagadone

15 Molecular Similarity Analysis 343
José L. Medina-Franco and Gerald M. Maggiora

Index 401