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.