QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

Abstract An affinity fingerprint is the vector consisting of compound’s affinity or potency against the reference panel of protein targets. Here, we present the QAFFP fingerprint, 440 elements long in silico QSAR-based affinity fingerprint, components of which are predicted by Random Forest regressi...

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Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	C. Škuta, I. Cortés-Ciriano, W. Dehaen, P. Kříž, G. J. P. van Westen, I. V. Tetko, A. Bender, D. Svozil
Format:	Article
Language:	English
Published:	BMC 2020-05-01
Subjects:	Affinity fingerprint Biological fingerprint QSAR Similarity searching Bioactivity modeling Scaffold hopping
Online Access:	http://link.springer.com/article/10.1186/s13321-020-00443-6