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Browsing by Author "Firth-Clark, Stuart"
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De novo ligand design to partially flexible active sites : Application of the Reflex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor
Firth-Clark, Stuart; Kirton, Stewart B.; Willems, Henrite M. G.; Williams, Anthony (2008-02)Reflex is a recent algorithm in the de novo ligand design software, SkelGen, that allows the flexibility of amino acid side chains in a protein to be taken into account during the drug-design process. In this paper the ... -
SkelGen : a general tool for structure-based de novo ligand design
Dean, Philip M.; Firth-Clark, Stuart; Harris, William; Kirton, Stewart B.; Todorov, Nikolay P. (2006-07)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 ...