IFD-MD: IFD代表induced-fit docking; MD为Molecular dynamics, Accurate ligand binding mode prediction for novel chemical matter, utilizespharmacophore dockingto initiallyplace the ligandwhile ignoring receptor clashes. This allows for conformational sampling of the...
• QM-Polarized Ligand Docking • SIFt - Structural Interaction Fingerprints • QSite - QM/MM • Ligand Designer Absolute and Relative Binding Affinity Prediction • Prime MM/GBSA • MCPRO+ • Desmond FEP - molecular dynamics free energy perturbation ...