Software

ClickFF

Evaluate and develop bonded force field parameter by simply clicking your mouse

Antechamber

Generate AMBER molecular mechanics models using antechamber package

Parmchk2

Calculate force field parameters and find best force field substitutes for an arbitrary molecule

Residuegen

Generate amino-acid-like or nucleotide-like residues

MMPB/GBSA-WSAS

Calculate binding free energies using multiple endpoint methods

IECorrelation

Calculate residue-residue correlations through MD snapshot analysis

Re-affinity

Re-rank docking poses using MMPB/GBSA-WSAS models

Re-dock-ligsim

Rerank docking scores based on ligand similarity

IP-Score

Calculate binding affinity using a ML model based on ligand-receptor interaction profile

ELIE

Calculate protein-ligand binding using hybrid endpoint and linear interaction energy methods

CTK-Sars-Cov2

Access a compound’s ability to become an anti-Covid-19 drug candidates