Abbreviations
Abbreviation |
Stands for |
|---|---|
3D |
Three-dimensional |
4DBA |
4D Bioavailability |
ACS |
Atom classification scheme |
AWS |
Amazon Web Services |
BML |
Bayesian machine learning |
BSA |
Buried surface area |
CDIE |
Constant dielectric scheme |
CGenFF |
CHARMM General Force Field |
CHARMM |
Chemistry at Harvard Macromolecular Mechanics |
CLI |
Command-line interface |
COM |
Center of Mass |
FEP |
Free energy perturbation |
FGFE |
Feature grid free energy |
GCMC |
Grand canonical Monte Carlo |
GFE |
Grid free energy |
GUI |
Graphical user interface |
HPC |
High performance computing |
HTVS |
High throughput virtual screening |
LE |
Ligand efficiency |
LGFE |
Ligand grid free energy |
LJ |
Lennard-Jones |
MC |
Monte Carlo |
MD |
Molecular dynamics |
MM |
Molecular mechanics |
MW |
Molecular weight |
PC |
Percent correct |
PPG |
Protein probability grid |
PPI |
Protein–protein interaction |
PPIP |
Protein–protein interaction preference |
R |
Pearson correlation |
RAA |
Relative affinity analysis |
RDIE |
Distance dependent dielectric scheme |
RGYR |
Radius of gyration |
RMSD |
Root mean squared deviation |
RMSF |
Root mean squared fluctuation |
SASA |
Solvent accessible surface area |
SILCS |
Site Identification by Ligand Competitive Saturation |
SM |
Small-molecule |
SSFEP |
Single Step Free Energy Perturbation |
VS |
Virtual screening |