Optimal assignment methods for ligand-based virtual screening

Table 1 Data sets.

target	number actives	number decoys	number clusters^a	PDB code^b
ace^c	46	1796	19^p	1o86
ache^d	100	3859	18	1eve
cdk2^e	47	2070	32	1ckp
cox2^f	212	12606	44	1cx2
egfr^g	365	15560	40	1m17
fxa^h	64	2092	19	1f0r
hivrtⁱ	34	1494	17	1rt1
inha^j	57	2707	23	1p44
p38^k	137	6779	20	1kv2
pde5^l	26	1698	22	1xp0
pdgfrb^m	124	5603	22	1t46
srcⁿ	98	5679	21	2src
vegfr2^o	48	2712	31	1fgi

Overview of the used data sets containing the number of actives, decoys, different chemotype clusters, and the PDB code of the complexed crystal structure which contains the search query.
^aNumber of clusters using the reduced graph algorithm from Barker et al. [55]
^b PDB code of the complexed crystal structures from which the search queries were taken.
^c Angiotensine-converting enzyme
^d Acetylcholinesterase
^e Cyclin-dependent kinase
^f Cyclooxygenase-2
^g Epidermal growth factor receptor
^h Factor Xa
ⁱ HIV reverse transcriptase
^j Enoyl ACP reductase
^k P38 mitogen activated protein
^l Phosphodiesterase 5
^m Platelet derived growth factor receptor kinase
ⁿ Tyrosine kinase
^o Vascular endothelial growth factor receptor
^p The molecule with the ZINC ID 03814157 does not contain a ring and therefore it is assigned to a dummy cluster forming one additional cluster.

ISSN: 1758-2946