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  • Title: Electron density guided fragment-based drug design--a lead generation example.
    Author: Abad MC, Gibbs AC, Zhang X.
    Journal: Methods Enzymol; 2011; 493():487-508. PubMed ID: 21371603.
    Abstract:
    We describe here a method using protein crystallography as the sole detection tool for fragment-based lead discovery. The methodology consists of iterative design, synthesis, and X-ray crystallographic screening of three libraries of compounds. Target-specific compound design, by way of active site electron density in the presence of a bound fragment hit and the intentional lack of solution activity bias form the basis of our approach. We provide an example of this alternative fragment-based drug design (FBDD) method, detailing results from a campaign using ketohexokinase to generate a unique lead series with promising drug-like properties.
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