QSAR modeling based on conformation ensembles using a multi-instance learning approach
DV Zankov, M Matveieva, AV Nikonenko… - Journal of chemical …, 2021 - ACS Publications
Modern QSAR approaches have wide practical applications in drug discovery for designing
potentially bioactive molecules. If such models are based on the use of 2D descriptors …
potentially bioactive molecules. If such models are based on the use of 2D descriptors …