Table 5 Highest-importance features in the two Random Forest classifiers with the highest ROC AUC scores, i.e. those generated using the random test-training set split using (a) molecular descriptors only and (b) both molecular and protein target descriptors
Classifier | Highest importance molecular descriptors | Highest importance protein target descriptors |
|---|---|---|
(a) Random test set, molecular descriptors | a_nN: Number of nitrogen atoms Q_RPC-: Relative negative partial charge a_ICM: Atom information content (mean) h_pavgQ: Average total charge sum across protonation states at pH 7 GCUT_PEOE_0: First GCUT descriptor calculated from the eigenvalues of a modified graph distance adjacency matrix where the diagonal takes the values of the partial charges | n/a |
(b) Random test set, molecular and protein target descriptors | Q_RPC-: Relative negative partial charge a_nN: Number of nitrogen atoms GCUT_SLOGP_0: First GCUT descriptor calculated using atomic contributions to logP instead of partial charge bpol: Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule chi1v_C: Carbon valence connectivity index (order 1) | P18031: Tyrosine-protein phosphatase non-receptor type 1 P51449: Nuclear receptor ROR-gamma P00352: Retinal dehydrogenase 1 P23219: Prostaglandin G/H synthase 1 P11473: Vitamin D3 receptor |