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        SkelGen : a general tool for structure-based de novo ligand design

        Author
        Dean, Philip M.
        Firth-Clark, Stuart
        Harris, William
        Kirton, Stewart B.
        Todorov, Nikolay P.
        Attention
        2299/10270
        Abstract
        The recent lapse in productivity in the pharmaceutical industry has facilitated the emergence of experimental and in silico structure-based design methodologies, based on identification of biologically active low molecular weight fragments that can be exploited to produce potential drug candidates with diverse chemistries. SkelGen, an in silico example of this methodology, is reviewed. The ability of this algorithm to identify chemically diverse low molecular weight fragments that would potentially bind to DNA gyrase is recounted, as is the first purely de novo structure-based design of five compounds that show at least micromolar activity against the estrogen receptor. The ability of the algorithm to incorporate partial protein flexibility during its design of compounds to the estrogen receptor is discussed, and an opinion as to the near and long-term futures for de novo design algorithms is expressed.
        Publication date
        2006-07
        Published in
        Expert Opinion on Drug Discovery
        Published version
        https://doi.org/10.1517/17460441.1.2.179
        Other links
        http://hdl.handle.net/2299/10270
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