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. Author manuscript; available in PMC: 2013 May 25.
Published in final edited form as: J Chem Inf Model. 2012 Apr 27;52(5):1222–1237. doi: 10.1021/ci300092s

Figure 3.

Figure 3

Molconn modeling results for Ecom50 data giving experimental versus both calculated and predicted values from the PLS model (seven latent factors) using protonated structures. Model fitting calculation data points are given on the left and leave-one-out cross validation prediction data points are given on the right.