Table 1.

Summary of the bit definitions of the modified SIFt implemented in the Schrödinger Suite and applied in this work

Abbreviation	Short definition	Description
Any	Any contact	A ligand atom is within the required distance of a receptor atom
BB	Backbone interaction	A ligand atom is within the required distance of a receptor backbone atom
SC	Sidechain interaction	A ligand atom is within the required distance of a receptor side chain atom
Pol	Polar residues	A ligand atom is within the required distance of an atom in a polar residue of the receptor (ARG, ASP, GLU, HIS, ASN, GLN, LYS, SER, THR, ARN, ASH, GLH, HID, HIE, LYN)
Hyd	Hydrophobic residues	A ligand atom is within the required distance of an atom in a hydrophobic residue of the receptor (PHE, LEU, ILE, TYR, TRP, VAL, MET, PRO, CYS, ALA, CYX)
HBA	Hydrogen bond acceptor	The ligand forms a hydrogen bond with an acceptor in a receptor residue
HBD	Hydrogen bond donor	The ligand forms a hydrogen bond with a donor in a receptor residue
Aro	Aromatic residue	A ligand atom is within the required distance of an atom in an aromatic residue of the receptor (PHE, TYR, TRP, TYO)
Chg	Charged residue	A ligand atom is within the required distance of an atom in a charged residue of the receptor (ARG, ASP, GLU, LYS, HIP, CYT, SRO, TYO, THO)