Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

Table 3 Overview of the screening performance based on the normalized scores obtained by GOLD docking after MOE preparation. Further data on the normalization of the docking performances for Glide and GOLD after MOE and Maestro preparation are available in Additional file 1: Table S4 in the Supporting Information

Target	N^2/3	ΔpROC-AUC_N ^a	N^1/2	ΔpROC-AUC_N	MW^c mean per dataset	NHA^d mean per dataset
ACE	1.76	0.21 ^b	1.81	0.26	398.7	27.6
ACHE	0.64	−0.07	0.71	−0.01	398.6	28.6
ADRB2	0.76	0.02	0.80	0.07	425.5	29.7
CATL	0.55	−0.23	0.63	−0.16	482.0	33.9
DHFR	1.07	0.32	1.02	0.27	385.8	26.8
ERBB2	1.00	−0.85	1.34	−0.51	473.8	33.8
HDAC2	0.93	−0.09	1.03	0.00	388.4	27.5
HIVPR	0.75	−0.70	0.97	−0.48	584.3	41.2
HSP90	0.58	0.16	0.55	0.12	424.1	29.3
JAK3	0.76	−0.02	0.82	0.04	404.1	29.0
JNK2	0.68	−0.09	0.71	−0.05	413.5	29.7
MDM2	0.35	−0.16	0.40	−0.11	554.7	36.4
P38	0.53	0.04	0.53	0.04	383.1	27.7
PI3KG	1.02	0.02	1.17	0.16	412.3	29.4
PNP	1.22	0.24	1.24	0.26	269.1	18.9
PPARg	0.83	−0.02	0.89	0.04	463.6	32.6
Thrombin	1.12	−0.11	1.20	−0.03	479.7	33.5
TS	1.06	−0.21	1.26	−0.01	415.3	29.5

^aΔpROC-AUC_N is calculated as (pROC-AUC of normalized – pROC-AUC of original). pROC-AUC of original values are present in Table 1. ^bItalicized values demonstrate significant ΔpROC-AUC_N (i.e. -0.05 > ΔpROC-AUC_N > +0.05) where negative and positive values highlight inferior and improved performance by normalization, respectively. Regular-formatted values demonstrate non-significant change by normalization. ^cMW is the molecular weight. ^dNHA is the number of heavy atoms

ISSN: 1758-2946