Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints

Abstract

Molecule and atom fingerprints, similar to path-based Daylight fingerprints, can substantially improve the accuracy of P450 site-of-metabolism prediction models. Only two chemical fingerprints have been used in metabolism prediction, so little is known about the importance of fingerprint parameters on site of metabolism predictions. It is possible that… (More)
DOI: 10.1021/ci5005652

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