Table 1: Clinical MRTD data consisted of 23 training set compounds (italic) and 8 test set compounds (bold). Mean and standard deviation statistics are shown indicating the distribution and central tendency of each molecular property descriptor.

DrugMRTD (mg/kg/day)OxidHL (days)P[BD] (%)logBioHL (days)AlogP (:)ASol (g/L)MW (Da)

Acyclovir13.300.1350.5475−2.2874−1.458.65225.21
Ancitabine20.000.1390.2005−2.418−2.623.20225.21
Delaviridine6.670.0340.0014−2.34282.770.086456.57
Didanosine6.670.1400.5085−1.9956−1.266.43236.23
Famciclovir25.000.0510.991−3.62350.131.32321.38
Foscarnet120.0013.370.772−2.4547−1.6316.76126.01
Indinavir16.700.0380.0501−4.64783.260.048613.81
Lofexidine0.0400.1230.07920.98613.310.15259.14
Lamivudine5.000.060.0719−3.9261−1.292.76229.26
Rimantadine3.330.1710.46240.45393.280.009179.31
Ribavirin200.000.2640.8963−2.8715−1.9233.17244.21
Valacyclovir50.000.0440.944−3.3309−1.031.49326.41
Zalcitibine0.03750.0960.0909−3.5083−1.297.05211.22
Zanamivir0.3330.0380.8247−4.4141−2.291.49332.32
Zidovudine10.000.1390.0432−3.0445−0.116.35267.28
Saquinavir33.3300.0520.9780−3.93944.040.002670.84
Darunavir53.000.0940.0001−1.81751.760.067547.66
Tipranavir6.6700.0430.0000−0.02655.710.0002602.66
Ritonavir20.000.1050.9488−4.614.240.0012720.94
Maraviroc20.000.1290.0700−0.22474.30.0106513.66
Tenofovir10.000.0480.0016−3.0098−1.511.87287.21
Nelfinavir25.000.0550.6868−1.67096.000.0002567.78
Stavudine1.3330.0880.0768−3.082−0.840.51224.21

n23.0023.0023.0023.0023.0023.0023.00
mean28.540.6720.402−2.51330.9396.15362.72
SD45.532.7690.3941.57382.80910.90178.20
CV%159.52412.0097.00−62.620299.04177.2548.86

Abacavir10.000.0400.0229−2.17570.611.21286.38
Emtricitabine4.000.080.0566−3.7784−0.82.00247.28
Raltegravir 30.070.0940.0006−2.61571.70.095444.47
Nevirapine3.0000.1670.0473−3.73361.750.10266.33
Efavirenz 10.100.2540.00010.11113.880.008315.67
Fosamprenavir 46.700.0670.0007−2.41350.840.068585.68
Atazanavir 5.350.1090.0202−3.43924.370.003704.96
Lopiravir 53.330.1030.9933−3.32814.070.002614.86

n 8.008.008.008.008.008.008.00
mean20.320.1140.143−2.6722.050.436433.20
SD20.290.0670.3441.2781.8780.753180.48
CV%99.8658.99241.300−47.83091.50173.00041.66