Table 8 The \(K_{\mathbf{c}{} \mathbf{c}^\prime }\) matrix for kinase inhibitor generation task, the diagnal elements \(K_{\mathbf{c}{} \mathbf{c}}=R_\mathbf{c}\) are omitted since they have been reported in Table 7
From: Multi-objective de novo drug design with conditional graph generative model
Condition (\({\mathbf{c}}\)) | Model | Results(\({\mathbf{c}}^\prime\)) | ||
|---|---|---|---|---|
GSK-3\(\beta\)(+), JNK3(+) | GSK-3\(\beta\)(+), JNK3(−) | GSK-3\(\beta\)(−), JNK3(+) | ||
GSK-3\(\beta\)(+) | Graph | – | \(0.178\pm 0.007\) | \({\it 0.018}\pm {\it 0.001}\) |
JNK3(+) | SMILES | – | \({\it 0.167}\pm {\it 0.010}\)* | \(0.063\pm 0.006\) |
GSK-3\(\beta\)(+) | Graph | \({\it 0.034}\pm {\it 0.001}\)*** | – | \({\it 0.003}\pm {\it 0.000}\)*** |
JNK3(−) | SMILES | \(0.082\pm 0.007\) | – | \(0.023\pm 0.002\) |
GSK-3\(\beta\)(−) | Graph | \({\it 0.024}\pm {\it 0.004}\)*** | \({\it 0.022}\pm {\it 0.002}\)*** | – |
JNK3(+) | SMILES | \(0.083\pm 0.007\) | \(0.057\pm 0.002\) | – |