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 goodnes 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.