Table 6.
Summary of LAD rules for explicit representation model (stoichiometric ratio 1:1, 60 polymers) with the selected descriptor set employed. Significance of contribution to transfection efficiency (TE) is shown in descending order.
| Contribution to TE | Rulesa) | Prevalence |
|---|---|---|
| Positive | a_nN > 10 | 5 |
| a_nH ≤ 167 AND | 31 | |
| a_hyd ≤ 95 | ||
| vdw_area ≤ 2 240.18 | 31 | |
| a_nC > 110 | 17 | |
| SMR > 54.6295 | 23 | |
| a_nO > 30 | 19 | |
| a_nH > 167 | 28 | |
| Weight ≤ 2059.51 | 34 | |
| a_acc ≤ 30 AND | 16 | |
| SMR > 54.6295 | ||
| b_rotN > 100.5 | 29 | |
| Negative | SlogP > 6.6284 | 37 |
| a_nH ≤ 167 AND | 9 | |
| TPSA > 443.39 | ||
| Density > 0.714308 | 39 | |
| TPSA ≤ 443.39 | 31 | |
| b_double > 12.5 | 5 | |
| b_rotR > 0.627451 | 44 | |
| vdw_vol ≤ 2 842.91 | 34 | |
| mr > 55.9334 | 25 | |
| vdw_vol ≤ 2 842.91 | 25 | |
| AND logP(o/w) ≤ 6.9525 | ||
| logP(o/w) > 6.9525 | 29 | |
| a_hyd > 95 | 21 | |
| a_nH ≤ 167 AND | 29 | |
| vdw_vol ≤ 2 842.91 | ||
| a_acc ≤ 30 | 51 | |
| a_nN > 10 AND | 2 | |
| b_rotN ≤ 100.5 | ||
| lip_acc > 40 | 13 |
a)
Numerical values associated with each rule are given for 10 monomers length polymer chains.