Luddite:  An Information-Theoretic Library Design Tool

We present an algorithm for the design of either combinatorial or discrete informative libraries. This approach is based on information theoretic techniques used extensively in coding theory. We have extended the information theoretic formalism to include an arbitrary number of property distribution...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2003-01, Vol.43 (1), p.47-54
Main Authors: Miller, Jennifer L, Bradley, Erin K, Teig, Steven L
Format: Article
Language:English
Subjects:
Algorithms
Combinatorial Chemistry Techniques
Drug Design
Information Theory
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Summary:We present an algorithm for the design of either combinatorial or discrete informative libraries. This approach is based on information theoretic techniques used extensively in coding theory. We have extended the information theoretic formalism to include an arbitrary number of property distribution constraints, such as Lipinski “drug-like” distributions. The method is demonstrated by comparing and contrasting a variety of different libraries selected from a single combinatorial source pool of compounds.
ISSN:0095-2338
1549-960X
1520-5142
DOI:10.1021/ci025566g