. 2022 Oct 4;62(20):4852–4862. doi: 10.1021/acs.jcim.2c00715

Table 4. AUCROC and Silhouette Scores of our Fingerprints + PCA + K-Means for Three Classification Datasets^a.

	pre-trained fingerprint score		fine-tuned fingerprint score
dataset	*	^a	*	^a
BBBP	0.589	0.416	0.741	0.671
ClinTox	0.533	0.471	0.814	0.722
HIV	0.529	0.364	0.744	0.679

*AUCROC score; ^†silhouette score.

Table 4. AUCROC and Silhouette Scores of our Fingerprints + PCA + K-Means for Three Classification Datasetsa.