Table 1.
List of descriptors investigated in this study.
No. | Descriptor Name | Explanation | Source | In Final Model? |
---|---|---|---|---|
1 | NoverlResa | Number of overlaps between atoms of Met residue with spatial neighbors | Structure | Yes |
2 | TotSasaResa | Total solvent accessible surface area of Met residue | Structure | Yes |
3 | anmFluca | Mean square fluctuation of Met Cα atom based on Anisotropic Network Model | Dynamics | Yes |
4 | hnmFluca | Mean square fluctuation of Met Cα atom based on Hinsen’s Network Model | Dynamics | Yes |
5 | PhobSasaResa | Hydrophobic partition of the solvent accessible surface area of Met residue | Structure | No |
6 | PhilSasaResa | Hydrophilic partition of the solvent accessible surface area of Met residue | Structure | No |
7 | cdrLength | Length of CDR in which Met is located | Sequence | No |
8 | Centeredness | Location of Met with respect to center of CDR | Sequence | No |
9 | cdrLocation | CDR in which Met is located (CDR-H1/H2/H3/L1/L2/L3) | Sequence | No |
10 | IgGType | IgG type of the antibody | Sequence | No |
11 | lcFramework | Germline family of the light chain | Sequence | No |
12 | hcFramework | Germline family of the heavy chain | Sequence | No |
13 | QSasaResa | Ratio of exposed-to-total solvent accessible surface area of Met residue | Structure | No |
14 | dipoleMoment | Magnitude of the dipole Moment of the mAb | Structure | No |
15 | energyInt | Energy of interaction between VH and VL | Structure | No |
16 | protpI3D | 3D structure-based pI of the protein | Structure | No |
17 | chargeAtpH5 | Net charge of the mAb at pH 5.0 | Structure | No |
18 | chargeAtpH7 | Net charge of the mAb at pH 7.0 | Structure | No |
aThese descriptors were also calculated for the (N-1) th and (N + 1)th residues; but not identified to be useful; where N is the index of the Met residue.