Binding cocaine in experimental (%) binding score calculated with FRED % of binding score in the 145 hexapeptides library QHWWDW 97 ± 10 -9.6 70 ESSIDH 76 ± 8 -6.1 45

Table 4: Experimental and simulated data comparison; the binding scores were reported also in percentage considering the results of the 145 hexapeptides library.