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. Author manuscript; available in PMC: 2012 Dec 21.
Published in final edited form as: Nature. 2012 Jun 10;486(7403):361–367. doi: 10.1038/nature11159

Figure 1. Predicting off-targets, and their novelty.

Figure 1

(a) Success of SEA predictions. Known: predicted off-targets confirmed via proprietary databases. Confirmed: predictions tested in vitro achieving IC50 <30 μM; Ambiguous: predictions with 25–50% activity at 30 μM. Inactive: <25% activity. (b) SEA enriched for non-trivial similarity. Drugs were binned (grey) by lowest Tc yielding valid SEA predictions. Hit rates of SEA (red) and 1NN (blue) with s.d. (c) Non-intuitive (chlorotrianisene) and straightforward (medrysone) SEA predictions, with Tc to closest references. Chlorotrianisene is only marginally similar to indomethacin, but is (correctly) predicted for COX-1. (d) Sequence similarities of each confirmed drug off-target to drug’s closest known targets.