Table 8 Comparative data of predicted and experimental retention in HPLC using the QSRR approach [232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279]
S.no. | Drug | Predicted tR (mins) | Published tR (mins) | % Error | Column | Contributing descriptors |
|---|---|---|---|---|---|---|
1 | Stavudine | 3.29238 | 2.85 | − 15.52 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
2 | Lamivudine | 4.33172 | 4.33 | − 0.04 | C18 | MW, AATS, MATS, GATS, Axp, PEOE_VSA5, |
3 | Nevirapine | 7.6097 | 8.39 | 9.30 | C18 | MW, AATS, MATS, GATS, Axp, nFARing |
4 | Boceprevir | 4.81008 | 3.6 | − 33.61 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, nFARing, SRW03 |
5 | Penciclovir | 5.80932 | 6.201 | 6.32 | C18 | MW, AATS, MATS, GATS, Axp, n6aHRing |
6 | Abacavir | 5.38772 | 5.12 | − 5.23 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, SRW03 |
7 | Acyclovir | 7.69738 | 9.241 | 16.70 | C18 | MW, AATS, MATS, GATS, Axp, NsNH2, SLogP |
8 | Atazanavir | 7.52508 | 8.32 | 9.55 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, SLogP |
9 | Daclatasvir | 5.68164 | 6.138 | 7.43 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
10 | Didanosine | 3.47798 | 3.007 | − 15.66 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
11 | Doravirine | 6.95882 | 8.166 | 14.78 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, SLogP |
12 | Efavirenz | 8.5244 | 9.612 | 11.32 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, n10FRing |
13 | Glecaprevir | 3.66206 | 2.205 | − 66.08 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, nFARing |
14 | Ledipasvir | 3.67926 | 2.751 | − 33.74 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, nFARing |
15 | Lopinavir | 6.81954 | 6.698 | − 1.81 | C18 | MW, AATS, MATS, GATS, Axp, JGI10, SLogP |
16 | Maraviroc | 4.06444 | 2.29 | − 77.49 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, JGI10 |
17 | Rilpivirine hydrochloride | 3.5655 | 3.273 | − 8.94 | C18 | MW, AATS, MATS, GATS, Axp, PEOE_VSA5 |
18 | Ritonavir | 5.62858 | 5.71 | 1.43 | C18 | MW, AATS, MATS, GATS, Axp, PEOE_VSA5 |
19 | Saquinavir | 5.96362 | 6.583 | 9.41 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, n10FRing, |
20 | Sofosbuvir | 5.56006 | 4.905 | − 13.35 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, NdsssP |
21 | Tenofovir | 5.35406 | 4.916 | − 8.91 | C18 | MW, AATS, MATS, GATS, Axp, NdsssP |
22 | Tenofovir alafenamide | 6.42914 | 6.697 | 4.00 | C18 | MW, AATS, MATS, GATS, Axp, NdsssP, JGI10, |
23 | Tenofovir disoproxil dimer | 4.92236 | 3.6 | − 36.73 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d, NdsssP, |
24 | Velpatasvir | 3.81528 | 3.133 | − 21.78 | C18 | MW, AATS, MATS, GATS, Axp, nBonds, nFARing |
25 | Zidovudine | 3.016 | 2.566 | − 17.54 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
26 | Amantadine | 7.22792 | 7.1 | − 1.80 | C18 | MW, AATS, MATS, GATS, Axp, n10FRing |
27 | Cidofovir | 4.77664 | 4.734 | − 0.90 | C18 | MW, AATS, MATS, GATS, Axp, SdsssP |
28 | Foscarnet | 4.9733 | 5.6 | 11.19 | C18 | MW, AATS, MATS, GATS, Axp, SdsssP |
29 | Ganciclovir | 4.22576 | 3.196 | − 32.22 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
30 | Indinavir | 4.26906 | 4.1 | − 4.12 | C18 | MW, AATS, MATS, GATS, Axp, nFARing |
31 | Fosamprenavir | 6.86348 | 6.247 | − 9.87 | C18 | MW, AATS, MATS, GATS, Axp, Xc-4d |
32 | Nelfinavir | 9.03022 | 10.86 | 16.85 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, PEOE_VSA5, nFARing |
33 | Entecavir | 4.44892 | 4.18 | − 6.43 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
34 | Nitazoxanide | 5.31866 | 4.46 | − 19.25 | C18 | MW, AATS, MATS, GATS, Axp, Ns, N5ring, SMR |
35 | Raltegravir | 10.68226 | 13.31 | 19.74 | C18 | MW, AATS, MATS, GATS, Axp, Xc-6d, PEOE_VSA5 |
36 | Remdesivir | 4.6616 | 4.4 | − 5.95 | C18 | MW, AATS, MATS, GATS, Axp, Xc-6d, NdsssP |
37 | Ribavirin | 3.37434 | 2.606 | − 29.48 | C18 | MW, AATS, MATS, GATS, Axp, NaaN, PEOE_VSA5 |
38 | Rimantadine | 10.23922 | 13.5 | 24.15 | C18 | MW, AATS, MATS, GATS, Axp, n10FRing, |
39 | Trifluridine | 3.10676 | 2.77 | − 12.16 | C18 | MW, AATS, MATS, GATS, Axp, Xc-6d, |
40 | Vidarabine | 3.10048 | 2.779 | − 11.57 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
41 | Zanamivir | 4.39834 | 3.6 | − 22.18 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
42 | Valganciclovir | 8.1715 | 10.1 | 19.09 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
43 | Pibrentasvir | 4.10828 | 4.996 | 17.77 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
44 | Bictegravir | 5.64744 | 5.998 | 5.84 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
45 | Emtricitabine | 3.12968 | 2.805 | − 11.58 | C18 | MW, AATS, MATS, GATS, Axp, PEOE_VSA5, |
46 | Voxilaprevir | 4.02044 | 3.768 | − 6.70 | C18 | MW, AATS, MATS, GATS, Axp, nAtom, nP, nf, Xc-6d, NsF |
47 | Simeprevir | 5.71292 | 6.398 | 10.71 | C18 | MW, AATS, MATS, GATS, Axp, Xch-3d, n10FRing |
48 | Valacyclovir | 4.86238 | 3.952 | − 23.04 | C18 | MW, AATS, MATS, GATS, Axp, NsNH2, n9Ring |
49 | Tipiracil | 4.45506 | 5.118 | 12.95 | C18 | MW, AATS, MATS, GATS, Axp, SLogP |
50 | Favipiravir | 6.94756 | 7.69 | 9.65 | C18 | MW, AATS, MATS, GATS, Axp, n6aHRing |