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
Autores principales: Škuta, C., Cortés-Ciriano, I., Dehaen, W., Kříž, P., van Westen, G. J. P., Tetko, I. V., Bender, A., Svozil, D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7260783/
https://www.ncbi.nlm.nih.gov/pubmed/33431038
http://dx.doi.org/10.1186/s13321-020-00443-6

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