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CHAPTER 11
SAR Knowledge Bases in Drug
Discovery
Stefan Senger*,1 and Andrew R. Leach*
Contents 1. Introduction 203
2. Overview of SAR Knowledge Bases 204
2.1. Databases containing “raw” screening data 204
2.2. Databases of drugs and drug candidates 205
2.3. Databases for structure-based design 206
2.4. Other databases with binding or affinity data 207
2.5. Large-scale commercial SAR knowledge bases 208
3. Comparison and Integration of Databases 210
4. Applications of SAR Knowledge Bases 212
5. Future Prospects 213
Acknowledgments 214
References 214
1. INTRODUCTION
In recent years we have witnessed an explosion in the volume of data describing
the interactions between small, drug-like molecules and biological targets. The
introduction of automated methods for the synthesis and testing of compounds
is one reason for this growth; a typical compound collection at a large pharma-
ceutical company now numbers at least one million samples and these can be
tested using current high-throughput screening techniques on timescales mea-
sured in days. A secon
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