Table S4. List of solvate screening results as evaluated with the area under the ROC curve metric (AUC) for each individual drug using the mixing enthalpy (Hmix) and the final model of equation 7. In addition enrichment factors (EF10%) and maximum enrichment (EF,max) for the virtual screening via eq. 7 are given. EF10%(eq. 7) EF,max AUC(Hmix) compound AUC(eq. 7) paracetamol 0.95 0.95 4.29 9.43 axitinib 1.00 0.98 1.02 1.02 thiophanate 0.58 0.50 1.67 2.00 thiophanate methyl 0.57 0.55 1.38 1.38 nevirapine 0.67 0.67 1.67 5.17 sulfamerazine 0.95 0.95 8.00 12.00 droperidol 0.45 0.78 2.00 3.00 carbamazepine 0.80 0.90 2.44 3.56 furosemide 0.94 0.96 7.25 14.75 phenobarbital 0.45 0.73 1.80 11.80 ritonavir 0.49 0.92 5.00 29.50 indomethacin 0.57 0.77 0.83 5.08 sulfapyridine 0.89 0.94 6.67 20.00
Table S4. List of solvate screening results as evaluated with the area under the ROC curve metric (AUC) for each individual drug using the mixing enthalpy (Hmix) and the final model of equation 7. In addition enrichment factors (EF10%) and maximum enrichment (EF,max) for the virtual screening via eq. 7 are given. compound AUC(Hmix) AUC(eq. 7) EF10%(eq. 7) EF,max paracetamol 0.95 0.95 4.29 9.43 axitinib 1.00 0.98 1.02 1.02 thiophanate 0.58 0.50 1.67 2.00 thiophanate methyl 0.57 0.55 1.38 1.38 nevirapine 0.67 0.67 1.67 5.17 sulfamerazine 0.95 0.95 8.00 12.00 droperidol 0.45 0.78 2.00 3.00 carbamazepine 0.80 0.90 2.44 3.56 furosemide 0.94 0.96 7.25 14.75 phenobarbital 0.45 0.73 1.80 11.80 ritonavir 0.49 0.92 5.00 29.50 indomethacin 0.57 0.77 0.83 5.08 sulfapyridine 0.89 0.94 6.67 20.00
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