Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

Table 1 Filtered DUD data sets used for the VS experiments

Target	Target protein	Actives	Decoys	Clusters
ACE	Angiotensine‐converting enzyme	46	1796	19
AChE	Acetylcholinesterase	100	3859	18
CDK2	Cyclin‐dependent kinase	47	2070	32
COX2	Cyclooxygenase‐2	212	12606	44
EGFr	Epidermal growth factor receptor	365	15560	40
FXa	Factor Xa	64	2092	19
HIVRT	HIV reverse transcriptase	34	1494	17
InhA	Enoyl ACP reductase	57	2707	23
P38	P38 mitogen activated protein	137	6779	20
PDE5	Phosphodiesterase 5	26	1698	22
PDGFrb	Platelet derived growth factor receptor kinase	124	5603	22
SRC	Tyrosine kinase	98	5679	21
VEGFr2	Vascular endothelial growth factor receptor	48	2712	31

Overview of the 13 filtered DUD data sets containing the target and the number of actives, decoys, and different chemotype clusters.

ISSN: 1756-0381