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. 2018 Jan 18;10:2. doi: 10.1186/s13321-017-0253-8

Table 2.

Summary of pharmacophore, fingerprint, and QSAR models parameters

Pharmacophore			Fingerprint Index	QSAR coefficient
Type	Amino acid	Ligand^a	Fingerprint Index	Steroid	Generalized
Hydrogen bond	Ala306	Any donor	FP1	0.296	0.229
Hydrogen bond	Asp309	Any acceptor	FP2	0.679	0.621
Hydrogen bond	Thr310	Any acceptor	FP3	0.791	0.710
Hydrogen bond	Met374	Keto or ether oxygen	FP4	0.823	0.821
Hydrogen bond	Met374	Nitrile nitrogen	FP5	NA	1.278
Hydrogen bond	Met374	Nar^c nitrogen	FP6	NA	2.237
Heme–iron interaction	Heme–iron	19-OH, 19 = O, C19	FP7	0.721	0.724
Coordination	Heme–iron	Nar^c	FP8	NA	38.587Δf(r)^S + 3.931
log P_C	Hydrophobic residues	Hydrophobic surface	FP9	2.234	1.969
Intercept	NA^b	NA	NA	0.270	0.755

^aNitro group was excluded

^bNot applicable

^cAromatic azaheterocycle