Table 1.

An Example of Ligand Set Similarities and Their Variation with Fingerprint Type^a

DHFR Is the Reference Ligand Set
Daylight fingerprint			ECFP_4 fingerprint
rank	ligand-set annotation	E-value	rank	ligand-set annotation	E-value
1	GART	8.6 E–79	1	GART	1.3 E–264
2	folylpolyglutamate synthetase	4.4 E–48	2	thymidylate synthetase	8.5 E–142
3	thymidylate synthetase	6.6 E–48	3	folylpolyglutamate synthetase	7.5 E–132
GART Is the Reference Ligand Set
Daylight fingerprint			ECFP_4 fingerprint
rank	ligand-set annotation	E-value	rank	ligand-set annotation	E-value
1	DHFR	8.6 E–79	1	DHFR	1.3 E–264
2	thymidylate synthetase	5.2 E–66	2	thymidylate synthetase	5.4 E–256
			3	folylpolyglutamate synthetase	3.6 E–09

^aLigand sets similar to dihydrofolate reductase (DHFR) and glycinamide ribonucleotide formyltransferase (GART) ligands (E-value ≤ 1). SEA was used to compare the sets of ligands; the sets were drawn from the MDDR. A Tanimoto cutoff of 0.55 for the Daylight fingerprints and of 0.35 for the ECFP_4 fingerprints was used.