Table 1.
Top 15 scoring compounds for (a) Drosophila melanogaster; (b) Caenorhabditis elegans
| Rank | PDB HET Code | Namea | Targetsb | Global identity | Binding‐site identity | Aging implication | Domain conservation | Binding‐site conservation | Binding affinity | Bioavailability | Lipinski loss | Promiscuity loss | Purchasability bonus | Drug approval bonus | Final Score |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (a) | |||||||||||||||
| 1 | 1N1 | Dasatinib (Sprycel) | BMX, BTK, MK14 | 67% | 100% | 1. | 0.96 | 1. | 0.95 | 0.9 | 0. | 0. | 0.1 | 0.1 | 1.00 |
| 2 | CT5 | NA | HSP90α | 77% | 92% | 0.98 | 0.97 | 1. | 0.95 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.99 |
| 3 | I47 | NA | MK14 | 67% | 100% | 1. | 0.96 | 1. | 0.93 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.98 |
| 4 | SB4 | NA | MK14 | 67% | 100% | 1. | 0.96 | 1. | 0.92 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.97 |
| 5 | TAK | Dorsomorphin | AMPKα2 | 56% | 100% | 1. | 0.97 | 1. | 0.9 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.96 |
| 6 | STI | Imatinib (Gleevec) | ABL1, MK14 | 67% | 94% | 1. | 0.97 | 0.99 | 0.88 | 0.9 | 0. | 0. | 0.1 | 0.1 | 0.95 |
| 7 | P01 | Purvalanol | S6Kα1 | 46% | 100% | 1. | 0.96 | 1. | 0.89 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.95 |
| 8 | P37 | NA | MK14 | 67% | 94% | 1. | 0.96 | 0.95 | 0.94 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.95 |
| 9 | JNF | NA | MK10 | 62% | 100% | 1. | 0.97 | 1. | 0.87 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.94 |
| 10 | BAX | Sorafenib (Nexavar) | MK14 | 68% | 95% | 1. | 0.96 | 0.99 | 0.92 | 0.9 | −0.05 | 0. | 0.1 | 0.1 | 0.94 |
| 11 | JNK | NA | MK10 | 62% | 100% | 1. | 0.97 | 1. | 0.92 | 0.9 | −0.05 | 0. | 0.1 | 0.08 | 0.93 |
| 12 | I45 | NA | MK14 | 67% | 88% | 1. | 0.96 | 0.93 | 0.94 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.93 |
| 13 | BSM | NA | HSP90α | 77% | 88% | 0.98 | 0.97 | 0.93 | 0.94 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.92 |
| 14 | GVP | NA | AKT2 | 49% | 78% | 1. | 0.96 | 0.91 | 0.93 | 0.9 | 0. | 0. | 0.1 | 0.08 | 0.91 |
| 15 | NIL | Nilotinib (Tasigna) | ABL1, MK11 | 61% | 100% | 1. | 0.97 | 1. | 0.93 | 0.9 | −0.1 | 0. | 0.1 | 0.1 | 0.91 |
| (b) | |||||||||||||||
| 1 | STI | Imatinib (Gleevec) | ABL1, MAPK14 | 62% | 91% | 1. | 0.96 | 0.99 | 0.88 | 0.97 | 0. | 0. | 0.1 | 0.1 | 1. |
| 2 | NIL | Nilotinib (Tasigna) | ABL1, MAPK11 | 59% | 83% | 1. | 0.95 | 0.96 | 0.93 | 0.95 | −0.1 | 0. | 0.1 | 0.1 | 0.91 |
| 3 | GVP | NA | AKT2 | 49% | 78% | 1. | 0.95 | 0.95 | 0.93 | 0.81 | 0. | 0. | 0.1 | 0.08 | 0.86 |
| 4 | BAX | Sorafenib (Nexavar) | MK14 | 62% | 82% | 1. | 0.92 | 0.92 | 0.92 | 0.74 | −0.05 | 0. | 0.1 | 0.1 | 0.72 |
| 5 | X6K | PI‐103 | MTOR | 31% | 100% | 1. | 0.94 | 1. | 0.93 | 0.69 | 0. | 0. | 0.1 | 0. | 0.71 |
| 6 | BMU | NA | MK14 | 62% | 88% | 1. | 0.96 | 0.95 | 0.85 | 0.68 | 0. | 0. | 0.1 | 0.08 | 0.71 |
| 7 | DG7 | NA | MK14 | 62% | 93% | 1. | 0.96 | 0.94 | 0.94 | 0.87 | −0.05 | 0. | 0. | 0. | 0.69 |
| 8 | JBI | NA | MK10 | 45% | 93% | 1. | 0.97 | 1. | 0.91 | 0.83 | −0.05 | 0. | 0. | 0. | 0.68 |
| 9 | TAK | Dorsomorphin | AMPKα2 | 51% | 91% | 1. | 0.97 | 0.92 | 0.9 | 0.6 | 0. | 0. | 0.1 | 0.08 | 0.66 |
| 10 | 9HP | NA | MK10 | 45% | 100% | 1. | 0.97 | 1. | 0.88 | 0.66 | 0. | 0. | 0. | 0.08 | 0.63 |
| 11 | GK3 | NA | MK14 | 61% | 79% | 1. | 0.96 | 0.88 | 0.87 | 0.78 | −0.05 | 0. | 0. | 0.08 | 0.6 |
| 12 | BI5 | NA | MK14 | 62% | 75% | 1. | 0.96 | 0.87 | 0.79 | 0.64 | 0. | 0. | 0.1 | 0.08 | 0.6 |
| 13 | JNF | NA | MK10 | 45% | 100% | 1. | 0.97 | 1. | 0.87 | 0.5 | 0. | 0. | 0.1 | 0.08 | 0.6 |
| 14 | D94 | NA | IGF1R | 20% | 75% | 1. | 0.87 | 0.83 | 0.9 | 0.95 | −0.05 | 0. | 0. | 0. | 0.57 |
| 15 | YI0 | NA | HSP90α | 74% | 86% | 0.98 | 0.97 | 0.92 | 0.88 | 0.74 | 0. | 0. | 0. | 0. | 0.56 |
a
NA indicates that a short compound name is not available.
b
Only targets associated with aging and protein–compound PDB structure in our dataset are listed.