Table 7.
Top 10 Molecular Descriptor Features for the ABDT Classification of Orthosteric and Allosteric Ligands on the CB1 Receptor
features | min | max | mean | SD | skewness | kurtosis | |
---|---|---|---|---|---|---|---|
smr_VSA7 | CB1O | 11.760 | 147.629 | 64.037 | 25.234 | 0.372 | −0.006 |
CB1A | 0.000 | 168.852 | 56.255 | 23.421 | 0.692 | 2.119 | |
slogp_VSA2 | CB1O | 0.000 | 82.679 | 29.892 | 15.362 | 0.737 | 0.296 |
CB1A | 0.000 | 94.932 | 42.720 | 17.653 | 0.187 | −0.381 | |
slogp_VSA5 | CB1O | 0.000 | 122.499 | 48.751 | 24.375 | 0.458 | −0.565 |
CB1A | 0.000 | 96.815 | 34.469 | 18.617 | 0.303 | −0.054 | |
Chi1v | CB1O | 5.520 | 20.013 | 11.224 | 1.826 | 0.727 | 2.089 |
CB1A | 3.813 | 18.165 | 10.420 | 2.782 | 0.610 | 1.050 | |
slogp_VSA3 | CB1O | 0.000 | 34.435 | 9.769 | 7.555 | 0.921 | 0.660 |
CB1A | 0.000 | 32.396 | 13.916 | 7.599 | −0.067 | −0.705 | |
peoe_VSA1 | CB1O | 0.000 | 30.531 | 9.963 | 5.314 | 0.473 | 0.661 |
CB1A | 0.000 | 29.744 | 14.913 | 5.586 | −0.007 | 0.118 | |
Chi3v | CB1O | 3.196 | 11.702 | 6.511 | 1.547 | 0.715 | 0.488 |
CB1A | 1.862 | 13.005 | 5.771 | 1.964 | 1.173 | 1.928 | |
smr_VSA3 | CB1O | 0.000 | 30.001 | 8.879 | 6.819 | 0.550 | −0.256 |
CB1A | 0.000 | 35.936 | 14.548 | 9.091 | 0.222 | −0.878 | |
slogp_VSA8 | CB1O | 0.000 | 28.333 | 8.584 | 8.689 | 0.521 | −0.903 |
CB1A | 0.000 | 22.973 | 10.330 | 6.172 | −0.169 | −0.088 | |
peoe_VSA9 | CB1O | 0.000 | 46.264 | 12.496 | 9.333 | 0.585 | 0.016 |
CB1A | 0.000 | 36.107 | 12.150 | 8.637 | 0.545 | −0.290 |