April 6, 2017

PART 1: Fragments as a Pre-Screen to Assess Target Drugability

This is the first in a series of blogs discussing the concept of using fragment screening to assess target drugability (also termed ligandability in the literature). The idea of using a fragment pre-screen to assess the likelihood of identifying a compound for lead optimization is not a new one.  Because simple fragments have a higher probability of binding to targets than more complicated ligands (Hann et al., 2001), they are an ideal test-case for the drugability of a target.  Furthermore, because fragment-space (MW < 200) is estimated at 10 orders of magnitude less than drug-size space (MW < 450), a small fragment library will sample chemical space much more efficiently than a library of larger compounds (Edfeldt et al., 2011).  Applying this calculation to Zenobia’s Express-Zen-Core-288 compound fragment screen, for example, indicates using it as a drugability pre-screen would be like sampling ~2.88 trillion drug...

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