A comparison of different fingerprints and parameters that can be used in the software CANVAS. It was found that fingerprints and atom-typing schemes that encode more information tend to perform better. Moreover, fingerprints that use larger bit spaces result in better enrichments.
Sastry, Madhavi, Jeffrey F. Lowrie, Steven L. Dixon, and Woody Sherman. “Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments.” Journal of Chemical Information and Modeling 50, no. 5 (2010): 771–84.
A comparison of different fingerprints and parameters that can be used in the software CANVAS. It was found that fingerprints and atom-typing schemes that encode more information tend to perform better. Moreover, fingerprints that use larger bit spaces result in better enrichments.