Table 2 NS5B Palm inhibitors dataset from Binding DB training and correlation of different scores and of neural-network model (PIC).
Drugbank ID | Sybyl Total score | D_SCORE | PMF_score | G_score | cscore | Glide_xp_score | glide_constrained | MOE | IC50 | "-Log IC50" | Predicted IC50 |
|---|---|---|---|---|---|---|---|---|---|---|---|
BindingDB_50139657 | 4.88 | -111.015 | -25.9954 | -194.009 | 5 | -6.18107 | -7.46377 | -11.2018 | 1000 | -3 | -3.405 |
BindingDB_50139665 | 3.38 | -83.8017 | -10.2113 | -143.318 | 2 | -5.72753 | -7.42372 | -12.3084 | 12000 | -4.07918 | -4.433 |
BindingDB_50139675 | 5.58 | -106.188 | -13.164 | -158.077 | 5 | -6.70348 | -7.21041 | -10.7057 | 2000 | -3.30103 | -2.717 |
BindingDB_50139676 | 5 | -107.152 | -11.3032 | -158.959 | 1 | -6.88072 | -7.15086 | -11.0469 | 1400 | -3.14613 | -3.09 |
BindingDB_50139677 | 4.27 | -94.9065 | 3.964 | -135.671 | 2 | -6.40549 | -7.13436 | -11.3156 | 32000 | -4.50515 | -3.663 |
BindingDB_50139678 | 5.5 | -114.532 | -0.6873 | -198.09 | 4 | -6.76792 | -6.89594 | -10.9051 | 1500 | -3.17609 | -3.338 |
BindingDB_50139679 | 5.69 | -104.815 | -9.0235 | -158.517 | 3 | -6.1566 | -6.88072 | -11.313 | 50000 | -4.69897 | -5.371 |
BindingDB_50139680 | 4.95 | -105.057 | -12.5186 | -145.938 | 5 | -7.13436 | -6.76792 | -11.0915 | 34000 | -4.53148 | -4.862 |
BindingDB_50139681 | 4.64 | -101.361 | -2.2207 | -151.314 | 2 | -7.42372 | -6.70348 | -10.5949 | 2000 | -3.30103 | -2.717 |
BindingDB_50139682 | 5.37 | -114.286 | -22.6751 | -146.53 | 5 | -6.28327 | -6.6221 | -11.5046 | 1200 | -3.07918 | -2.157 |
BindingDB_50139683 | 5.08 | -123.814 | -25.821 | -170.98 | 4 | -7.46377 | -6.41286 | -11.1089 | 1200 | -3.07918 | -2.157 |
BindingDB_50139684 | 5.76 | -109.545 | -21.031 | -175.899 | 2 | -4.65519 | -6.40549 | -11.207 | 5000 | -3.69897 | -4.044 |
BindingDB_50139685 | 3.97 | -121.737 | -2.4307 | -185.222 | 5 | -7.21041 | -6.28327 | -11.1865 | 21000 | -4.32222 | -3.111 |
BindingDB_50139686 | 3.27 | -113.558 | -18.1067 | -186.234 | 4 | -6.41286 | -6.18107 | -11.4439 | 9000 | -3.95424 | -4.074 |
BindingDB_50139687 | 4.74 | -96.1194 | 5.4162 | -152.586 | 5 | -6.89594 | -6.1566 | -11.2615 | 50000 | -4.69897 | -4.097 |
BindingDB_50139688 | 4.17 | -107.649 | -14.0725 | -155.075 | 4 | -7.15086 | -5.72753 | -10.883 | 3000 | -3.47712 | -3.65 |
BindingDB_50139689 | 5.4 | -105.728 | -12.6317 | -155.943 | 5 | -6.6221 | -4.65519 | -10.8427 | 50000 | -4.69897 | -3.964 |
Pearson Correlation | 0.184765 | -0.42111 | -0.50627 | -0.35705 | -0.09258 | -0.08262 | -0.35147 | 0.23712 | -0.92744 | 1 | 0.68 |