PAULYLSER Solute descriptors
kNNK-Nearest Neighbors Approach
k-Nearest Neighbors model to predict LSER descriptors
k-nearest-neighbors model based on the Jaccard metric in the space of atom-centered fragment (ACF) counts
curated Abraham Absolv dataset
5,728 datapoints for the S descriptor. Note that the number of datapoints varies for the different solute descriptors.
A leave-one-out cross-validation was performed to evaluate the developed model.