Improving structural similarity based virtual screening using background knowledge

Table 2 Overview of the used DuD data sets

Protein	PDB code	Ligands	Decoys	Protein class	minsup	fp_length
HMGR	[PDB:1HW8]	35	1242	other enzyme	0.9	66
ER	[PDB:3ERT]	39	1399	nuclear hormone receptor	0.7	62
PPAR γ	[PDB:1FM9]	81	2910	nuclear hormone receptor	0.96	90
P38 MAP	[PDB:1KV2]	234	8399	kinase	0.83	57
TK	[PDB:1KIM]	22	785	kinase	0.9	74
FXa	[PDB:1F0R]	142	5102	serine protease	0.8	81
ADA	[PDB:1STW]	23	822	metalloenzyme	0.8	70
DHFR	[PDB:3DFR]	201	7150	folate enzyme	0.8	70
AChE	[PDB:1EVE]	105	3732	other enzyme	0.77	93
COX-2	[PDB:1CX2]	349	12491	other enzyme	0.6	65

Overview of the used DuD data sets. minsup gives the minimum support parameter used in the FTM calculations and fp_length the length of the resulting fingerprint.

ISSN: 1758-2946