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

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 regression models...

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Detalles Bibliográficos
Publicado en:J Cheminform
Main Authors: Škuta, C., Cortés-Ciriano, I., Dehaen, W., Kříž, P., van Westen, G. J. P., Tetko, I. V., Bender, A., Svozil, D.
Formato: Artigo
Idioma:Inglês
Publicado: Springer International Publishing 2020
Assuntos:
Research Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7260783/
https://ncbi.nlm.nih.gov/pubmed/33431038
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-020-00443-6
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