. Author manuscript; available in PMC: 2023 Feb 19.

Published in final edited form as: J Comput Aided Mol Des. 2022 Aug 19;36(8):563–574. doi: 10.1007/s10822-022-00472-3

Table 8.

Summary of the Retrospective Virtual Screening Performance.

Receptor	AUC^a	AUC^b	EF ₁ ^a	EF ₁ ^b	EF ₂₀ ^a	EF ₂₀ ^b	Reaction type
CATK	0.909	0.694	16.071	7.143	4.375	2.232	Addition to aldehyde
PAPAIN	0.623	0.731	4.762	0.0	2.143	2.143	Ring opening
ALDH3A1	0.8	0.791	2.778	2.778	2.917	3.056	Addition to ketone
CASP3	0.492	0.593	0.0	0.0	0.759	1.013	Addition to ketone
EGFR	0.67	0.63	11.258	0.662	2.285	1.556	Michael addition
JAK3	0.799	0.744	28.324	2.601	3.165	2.471	Michael addition
CATK	0.741	0.635	18.605	1.86	2.674	1.628	Addition to nitrile
CATS	0.704	0.609	22.667	3.333	2.533	1.9	Addition to nitrile

Binding free energy is estimated after rescoring with the FACTS implicit solvent model.

Binding free energy is estimated using the proposed scoring function with the distance dielectric constant of 3r.