Skip to main content

Advertisement

Table 1 Summary of the bit definitions of the modified SIFt implemented in the Schrödinger Suite and applied in this work

From: Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints

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)