Exhaustive de novo Design of Low-Molecular-Weight Fragments Against the ATP-Binding Site of DNA-Gyrase
Journal of Chemical Information and Modeling2006Vol. 46(3), pp. 1168–1173
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Stuart Firth‐Clark, Nikolay P. Todorov, Ian L. Alberts, Anthony Williams, T.L. James, Philip M. Dean
Abstract
We present a de novo design approach to generating small fragments in the DNA-gyrase ATP-binding site using the computational drug design platform SkelGen. We have generated an exhaustive number of structural possibilities, which were subsequently filtered for site complementarity and synthetic tractability. A number of known active fragments are found, but most of the species created are potentially novel and could be valuable for further elaboration and development into lead-like structures.
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