Figure 2
Solvent-class histograms over the score space spanned by ED and CC scores coloured according to which class of solvent is most likely given the corresponding CC and ED scores. Water, sulfate, heterogen and metal classes are shown in blue, red, green and yellow, respectively. The dark blue and red regions correspond to contours containing 50% of observed water and sulfate in training data. Grey regions correspond to regions that are highly unlikely to correspond to a true solvent model. |