Drug Acyclovir Ancitabine Delaviridine Didanosine Famciclovir Foscarnet Indinavir Lofexidine Lamivudine Rimantadine Ribavirin Valacyclovir Zalcitibine Zanamivir Zidovudine Saquinavir Darunavir Tipranavir Ritonavir Maraviroc Tenofovir Nelﬁnavir Stavudine n mean SD CV% Abacavir Emtricitabine Raltegravir Nevirapine Efavirenz Fosamprenavir Atazanavir Lopiravir n mean SD CV% 13.30 20.00 6.67 6.67 25.00 120.00 16.70 0.040 5.00 3.33 200.00 50.00 0.0375 0.333 10.00 33.330 53.00 6.670 20.00 20.00 10.00 25.00 1.333 23.00 28.54 45.53 159.52 10.00 4.00 30.07 3.000 10.10 46.70 5.35 53.33 8.00 20.32 20.29 99.86 0.5475 0.2005 0.0014 0.5085 0.991 0.772 0.0501 0.0792 0.0719 0.4624 0.8963 0.944 0.0909 0.8247 0.0432 0.9780 0.0001 0.0000 0.9488 0.0700 0.0016 0.6868 0.0768 23.00 0.402 0.394 97.00 0.0229 0.0566 0.0006 0.0473 0.0001 0.0007 0.0202 0.9933 8.00 0.143 0.344 241.300 logBioHL (days) −2.2874 −2.418 −2.3428 −1.9956 −3.6235 −2.4547 −4.6478 0.9861 −3.9261 0.4539 −2.8715 −3.3309 −3.5083 −4.4141 −3.0445 −3.9394 −1.8175 −0.0265 −4.61 −0.2247 −3.0098 −1.6709 −3.082 23.00 −2.5133 1.5738 −62.620 −2.1757 −3.7784 −2.6157 −3.7336 0.1111 −2.4135 −3.4392 −3.3281 8.00 −2.672 1.278 −47.830 Computational and Mathematical Methods in Medicine 3 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. MRTD (mg/kg/day) P[BD] (%) AlogP (:) ASol (g/L) MW (Da) (Rz = 0.427, P = 0.035), ASol (Rz = 0.476, P = 0.014) and actual MRTD value is noted. MRTD values appear to increase with P[BD], ASol, and OxidHL; but decrease with increasing logBioHL, AlogP, or MW. The multiple correlation coeﬃcient (MCC = 0.7727), residual error (RSD = 33.89), and ANOVA (P = 0.013) indicate acceptable predictability of the multiple regression model for ARVs maximum dose. A multiple linear regression equation used for the prediction of MRTD is as follows: −34.3303 − 12.20 ∗ AlogP + 2.1249 ∗ (ASol) +15.90 ∗ logBioHL + 0.2159 ∗ (MW) (1) +5.659 ∗ (OxidHL) + 46.5133 ∗ (P[BD]). OxidHL (days) 0.135 0.139 0.034 0.140 0.051 13.37 0.038 0.123 0.06 0.171 0.264 0.044 0.096 0.038 0.139 0.052 0.094 0.043 0.105 0.129 0.048 0.055 0.088 23.00 0.672 2.769 412.00 0.040 0.08 0.094 0.167 0.254 0.067 0.109 0.103 8.00 0.114 0.067 58.99 −1.45 −2.62 2.77 −1.26 0.13 −1.63 3.26 3.31 −1.29 3.28 −1.92 −1.03 −1.29 −2.29 −0.1 4.04 1.76 5.71 4.24 4.3 −1.51 6.00 −0.8 23.00 0.939 2.809 299.04 0.61 −0.8 1.7 1.75 3.88 0.84 4.37 4.07 8.00 2.05 1.878 91.50 8.65 3.20 0.086 6.43 1.32 16.76 0.048 0.15 2.76 0.009 33.17 1.49 7.05 1.49 16.35 0.002 0.067 0.0002 0.0012 0.0106 1.87 0.0002 40.51 23.00 6.15 10.90 177.25 1.21 2.00 0.095 0.10 0.008 0.068 0.003 0.002 8.00 0.436 0.753 173.000 225.21 225.21 456.57 236.23 321.38 126.01 613.81 259.14 229.26 179.31 244.21 326.41 211.22 332.32 267.28 670.84 547.66 602.66 720.94 513.66 287.21 567.78 224.21 23.00 362.72 178.20 48.86 286.38 247.28 444.47 266.33 315.67 585.68 704.96 614.86 8.00 433.20 180.48 41.66