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...
Main Authors: | C. Škuta, I. Cortés-Ciriano, W. Dehaen, P. Kříž, G. J. P. van Westen, I. V. Tetko, A. Bender, D. Svozil |
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Format: | Article |
Language: | English |
Published: |
BMC
2020-05-01
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Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | http://link.springer.com/article/10.1186/s13321-020-00443-6 |
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