Table 2.
Notations for selected features and their descriptions
| Feature Notation | Feature Description |
|---|---|
| AA IDENTITY | Identity of each amino acid (from the 20 amino acid types) |
| AA TYPE | Amino acid type based on hydrophobicity, polarity and charge |
| ACTIVESITE PERTURBATION RESPONSE | Response of a given residue upon perturbing residues in the active site |
| ASA (ABS/REL) POLAR | Absolute or relative solvent accessibility for all oxygen and nitrogen atoms in a residue side chain |
| ASA (ABS/REL) NONPOLAR | Absolute or relative solvent accessibility for all non-oxygen and nitrogen atoms in a residue side chain |
| ASA (ABS/REL) ALLATOM | Absolute or relative solvent accessibility for all atoms in a residue |
| ASA (ABS/REL) SIDECHAIN | Absolute or relative solvent accessibility for all side-chain atoms in a residue |
| ASA (ABS/REL) MAINCHAIN | Absolute or relative solvent accessibility for all main-chain atoms in a residue |
| BETWEENNESS D13 | Residue betweenness centrality for unweighted network (dist cutoff 13Å) |
| BETWEENNESS CORR NET DIST TRANSFORMED | Residue betweenness centrality for network having edges weighted by distance-transformed dynamic correlations |
| BETWEENNESS BT POT | Residue betweenness centrality for network having edges weighted by the Betancourt-Thirumalai (BT) potential |
| CONSERVATION SCORE | Extent of conservation for a residue |
| CLOSENESS_D13 | Residue closeness centrality for unweighted network (dist cutoff 13Å) |
| CLOSENESS INT STNGT MAT | Residue closeness centrality for network with edges weighted by inverse distance between residues |
| CLOSENESS CORR NET DIST TRANSFORMED | Residue closeness centrality for network having edges weighted by distance-transformed dynamic correlations |
| CLOSENESS BT POT | Residue closeness centrality for network having edges weighted by the Betancourt- Thirumalai (BT) potential |
| DFI | Dynamic flexibility index |
| DEGREE D13 | Residue degree centrality for unweighted network (dist cutoff 13Å) |
| DEGREE INT STNGT MAT | Residue degree centrality for network with edges weighted by inverse distance between residues |
| DEGREE CORR NET DIST TRANSFORMED | Residue degree centrality for network having edges weighted by distance-transformed dynamic correlations |
| DEGREE BT POT | Residue degree centrality for network having edges weighted by the Betancourt-Thirumalai (BT) potential |
| EIGEN D13 | Residue eigen centrality for unweighted network (dist cutoff 13Å) |
| EIGEN INT STNGT MAT | Residue eigen centrality for network with edges weighted by inverse distance between residues |
| EIGEN CORR NET DIST TRANSFORMED | Residue eigen centrality for network having edges weighted by distance-transformed dynamic correlations |
| EIGEN BT PT | Residue eigen centrality for network having edges weighted by the Betancourt-Thirumalai (BT) potential |
| ISPOCKETRESIDUE | Binary feature indicating whether a residue is part of a pocket or not |
| KD HYDROPHOBICITY | Residue hydrophobicity based on the Kyte-Doolittle hydrophobicity scale |
| MSF | Residue mean square fluctuation |
| MEDIAN SHORTEST PATH TO ACTIVESITE RES | Median value of all shortest paths from a given residue to any of the active site residues |
| PAGERANK D13 | Residue page rank centrality for unweighted network (dcutoff 13Å) |
| PAGERANK INTSTNGTMAT | Residue page rank centrality for network with edges weighted by inverse distance between residues |
| PAGERANK CORR NET DIST TRANSFORMED | Residue page rank centrality for network having edges weighted by distance-transformed dynamic correlations |
| PAGERANK BT POT | Residue page rank centrality for network having edges weighted by the Betancourt-Thirumalai (BT) potential |
| SEC STRUCT | Secondary structure notation for a residue |
| SHORTEST PATH TO ACTIVESITE RES | Shortest dynamically correlated path from a given residue to any of the active site residues |