Calculation of drug-melanin binding energy using molecular modeling.

Conformational analysis and molecular graphics are used to model a representative melanin structure to estimate a chemical's in vitro affinity for melanin. The modelling data fit to a simple linear equation relative to a logarithmic transformation of the experimentally-derived binding data (r = 0.901). The goodness of fit, as evidenced by the F-statistic, F (1,14) = 60.09 (p = 0.000002), for the regression indicates that this technique gives an accurate representation of the interaction of these chemicals with melanin in vitro.