Predictive Models for Maximum Recommended Therapeutic Dose of Antiretroviral Drugs

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.

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