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Darwinian Docking

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Abstract

The Darwinian model of evolution is an optimization strategy that can be adapted to docking. It differs from the common use of genetic algorithms, primarily in its acceptance of diverse solutions over finding "global" optima. A related problem is selecting compounds using multiple criteria. I discuss these ideas and present the outlines of a protocol for selecting "hits" and "leads" in drug discovery.

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Acknowledgments

I am pleased to acknowledge helpful conversations with Brian Shoichet, John Irwin and their research group at UCSF.

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  1. University of California, San Francisco, San Francisco, CA, USA

    Irwin D. Kuntz

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  1. Irwin D. Kuntz
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Correspondence to Irwin D. Kuntz.

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Kuntz, I.D. Darwinian Docking. J Comput Aided Mol Des 26, 73–75 (2012). https://doi.org/10.1007/s10822-011-9503-4

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  • DOI: https://doi.org/10.1007/s10822-011-9503-4

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