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  • Title: Adaptive combinatorial design of focused compound libraries.
    Author: Schneider G, Schüller A.
    Journal: Methods Mol Biol; 2009; 572():135-47. PubMed ID: 20694689.
    Abstract:
    Low-throughput screening for bioactive substances often represents the only way to discover new ligands of a drug target. This limits the number of compounds that can be tested for bioactivity. In such a situation, the design of small, focused compound libraries provides an alternative to the concept of large, maximally diverse screening collections. We present the technique of "adaptive" compound library design, which implements a simulated evolutionary process. Compound assembly and determination of bioactivity can be performed using computer-based methods (virtual screening), or in the laboratory. We show that there exists an optimal combination of the size of a screening library and the number of iterative screening rounds with the aim to keep experimental efforts at a minimum.
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