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 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.
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