FEP+ (Free Energy Perturbation)
GPTKB entity
Statements (20)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry software
|
| gptkbp:application |
biochemistry
pharmaceutical research |
| gptkbp:basedOn |
free energy perturbation method
|
| gptkbp:citation |
J. Chem. Theory Comput. 2015, 11, 7, 3696–3713
|
| gptkbp:developedBy |
gptkb:Schrödinger,_Inc.
|
| https://www.w3.org/2000/01/rdf-schema#label |
FEP+ (Free Energy Perturbation)
|
| gptkbp:integratesWith |
gptkb:Desmond
gptkb:Maestro |
| gptkbp:license |
proprietary
|
| gptkbp:operatingSystem |
gptkb:Linux
|
| gptkbp:platform |
Schrödinger Suite
|
| gptkbp:requires |
molecular dynamics simulations
|
| gptkbp:supports |
absolute binding free energy calculations
relative binding free energy calculations |
| gptkbp:usedFor |
drug discovery
free energy calculations binding affinity prediction |
| gptkbp:bfsParent |
gptkb:Schrödinger,_Inc.
|
| gptkbp:bfsLayer |
8
|