Chemoinformatics for Drug Discovery

ISBN: 9781118139103 出版年：2013 页码：479 Jurgen Bajorath Wiley

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, Jose 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 Jurgen Bajorath 7 Chemometric Applications of Naive 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 Gussregen, 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 Stalring, 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 Jose L. Medina-Franco and Gerald M. Maggiora Index 401