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. 2022 Apr 28;27(9):2823. doi: 10.3390/molecules27092823

Table 4.

The alignment of best hypotheses pharmacophoric features (A: hydrogen-bond acceptor, D: hydrogen bond donor, R: ring feature, H: hydrophobic feature, P: positive ionizable feature) against 1ERR (blue) and 1ERE (pink). Scores of the different parameters (the upper part) and PLS statistical parameters (the lower part) of the top two hypotheses.

ADDRRRP.11 ADDHHHP.13
graphic file with name molecules-27-02823-i040.jpg graphic file with name molecules-27-02823-i041.jpg
HID a S b S-I c P-H d S e V f VOL g SE h M i A j I k
ADDRRRP.11 3.741 0.967 6.429 0.81 0.991 0.426 2.678 17 9.52 1.751
ADDHHHP.13 3.743 0.963 6.432 0.83 0.993 0.431 2.674 17 9.30 1.755
PLSF l r 2 m SD n F o P p Stability q q 2 LOO r q 2 LSO s q 2 YS LOO t q 2 YS LSO u
ADDRRRP.11 5 0.949 0.264 61.3 4.38e−15 0.971 0.825 0.627 −0.234 −0.247
ADDHHHP.13 5 0.951 0.257 61.4 4.41e−15 0.977 0.826 0.659 −0.241 −0.258

a Hypothesis identification; b Survival score; c Survival-inactives score; d Post-hoc—the result of rescoring; e Site score—an RMDS value for the site points superimposition in an alignment to the pharmacophore of the structures that contribute to this hypothesis; f Vector alignment score; g Volume of the contributing structures’ overlap when aligned on the pharmacophore; h Selectivity—the fraction of molecules matching the hypothesis regardless of their potency; i Matches—number of actives that match the hypothesis; j Activity—Activity of the reference ligand (pIC50); k Inactive—Survival score of inactives; l PLS factor, i.e., N/5, where N is the number of ligands present in the training set; m Conventional square-correlation coefficient. n Standard deviation of regression; o Ratio of the model variance to the observed activity variance; p Significance level of variance ratio; q Stability of the model predictions to changes in the training set composition; r Cross-validation correlation coefficient using the leave-one-out (LOO) method. s Cross-validation correlation coefficient using the leave-some-out (LSO) method with 5 random groups; t Average cross-validation correlation coefficient using the leave-one-out (LOO) method obtained after Y-scrambling process. u Average cross-validation correlation coefficient using the leave-some-out (LSO) method with 5 random groups obtained after the Y-scrambling process.