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

Škuta, C., Cortes-Ciriano, I., Dehaen, W., Kříž, P., van Westen, G.J.P., Tetko, I. V., Bender, A., Svozil, D. QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping. Journal of Cheminformatics. 2020, 12(1), 39. ISSN 1758-2946. E-ISSN 1758-2946. Available: doi: 10.1186/s13321-020-00443-6.