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Table 2 NS5B Palm inhibitors dataset from Binding DB training and correlation of different scores and of neural-network model (PIC).

From: Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors

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
  1. The model improved the correlation to 0.68.
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BMC Bioinformatics

ISSN: 1471-2105

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