Targets, binding sites, and hit rate data from NMR-based fragment screening and two different computational models.
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For the NMR-based screening results and the predictive model of Hajduk et al., druggable is defined as log (Hit Rate) >−1.0 and non-druggable as log (Hit Rate) ≤−1.0; the corresponding cut-off in our virtual fragment screening model is 0.36.
afrom Reference [27].
bThree outliners (Bir3, E2–31 DNA site and LCK pTyr binding site) identified in our study.
cStructures were not reported in the Hajduk et al. dataset.
dFor Bcl-xl and MDM2, we used two structures, peptide-bound (1bxl and 1ycr, respectively) and small ligand bound (1ysn and 1rv1, respectively).
创建时间：
2010-04-09
