Table 1.

Selected features and their descriptions available for beta-clusters and ligands.

	Feature	Beta -Cluster/Ligand only?	Description
1	Alpha-Space	Beta-Cluster Only	Sum of alpha-space associated with all alpha atoms in the beta-cluster
2	BScore	Beta-Cluster Only	Sum of the maximum affinity scores for the beta atoms using AutoDock Vina50 atom probes
3	Occupancy	Beta Cluster Only	Overlapping volume of ligand and beta-cluster divided by total volume of beta-cluster
4	Coverage	Ligand Only	Overlapping volume of ligand and beta-cluster divided by total volume of ligand
5	Tanimoto Overlap	Both	Grid-based similarity measure of the overlap between the Beta cluster and Ligands58
6	Volume	Both	Grid-based van der Waals volume of the beta clusters with a radius of 1.6 Å for each beta atom
7	Accessible Surface Area (ASA)	Both	Accessible surface area defined by Grant et al59 with a radius of 1.6 Å for each beta atom
8	Occluded ASA	Both	Difference in the ASA of covered and non-covered protein lining atoms with pharmacophoric atom types60
9	Exposed ASA	Both	Solvent exposed ASA of molecule in complex with the protein
10	USR	Both	Shape similarity features55–57 based on the statistical moments of pairwise distance distribution