ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
RISC_and_dense_fingerprints.pdf (796.92 kB)
0/0

RISC and Dense Fingerprints

preprint
submitted on 03.06.2019 and posted on 04.06.2019 by Andrew Dalke

A more in-depth analysis of RISC shows that its reported performance for 1024- and 2048-bit fingerprints does not extend to many other fingerprint types of the same size. While faster than chemfp’s BitBound for the atypically sparse Morgan circular fingerprints, its performance is comparable to BitBound for other types with similar density, and significantly slower as bit densities increase above around 0.1. This analysis uses 23 different combinations of fingerprint types and sizes from RDKit, OpenEye, and Open Babel. The fingerprints were generated using randomly selected structures from ChEMBL 24.

History

Email Address of Submitting Author

dalke@dalkescientific.com

Institution

Andrew Dalke Scientific, AB

Country

Sweden

ORCID For Submitting Author

0000-0001-8933-8830

Declaration of Conflict of Interest

no conflict of interest

Version Notes

Initial version

Exports

Logo branding

Exports