Table of Contents
Finding lead compounds using extended chemical fingerprints
Designing drugs
Objectives (1)
Objectives (2)
Objectives (3)
Sources of information
How can this information be represented?
Binary strings in drug design
Bitstring Density
Daylight Chemical Fingerprints
Coding of Continuous Data
Band Coding of continuous data
Hamming-Gray Coding of continuous data
Hamming-Gray Coding of continuous data
Hamming-Gray Encoding for the integers 0 - 15
Appended Codes
The performance of Band & Hamming-Gray Codings
Appended Codes
Appended Codes
Results - MSI database
Results - MSI database
Applications using the World Drug Index (WDI)
Choice of Appended Codes
Results
Results - Dopamine-Antagonists
Results - Anabolic steroids
Results - Corticosteroids
Random Sampling - assuming a hypergeometric distribution
Comparison of random selection with extended bitstrings -
Processing Efficiency
Pre-processing the data
Unsupervised Forward Selection (UFS)
Effect of UFS on anti-adrenergic progestin data
Effect of UFS on anti-adrenergic beta-receptor data
Processing time
Conclusions
Acknowledgements
14th European QSAR Symposium
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