(a) Correlation between the differences in experimental inhibitor ln(kon) and differences in electrostatic potentials of AchE and (b). leave-two-out cross-validation for prediction of kon values for the inhibitor TFK+ and AChE. Each point in part (a) represents a pair of AChE variants for which the natural log (ln) of the difference in association rate constant, kon, for the inhibitor TFK+ is plotted on the x-axis and the average electrostatic potential difference in the comparison region is plotted on the y-axis. The straight line corresponds to the best linear fit and is given by y = -1.39*x. The data are for wild-type AChE and 10 mutants (see Table 1, no konvalue for TFK+ is available for mutant 04). For leave-two-out cross-validation predictions presented in (b), 2 cases were omitted when deriving the correlation factor α in formula (1) and these 2 cases were predicted using formula (1) with the derived factor α. Predictions are shown as vertical lines connecting minimum and maximum values from all (55) different predictions.
Gabdoulline et al. BMC Bioinformatics 2007 8:373 doi:10.1186/1471-2105-8-373