Finding lead compounds using extended chemical fingerprints

9/17/01


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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

Author: fergus lippi