We build and execute FEP pipelines to predict binding free energies and relative ΔΔG values across ligands or mutations.
What we can help you with
Comparing binding affinities across a ligand series
Ranking design ideas before synthesis
Evaluating the effect of point mutations on binding
Prioritizing which candidates move forward to experiments
What you get
Well-documented FEP setup and protocol description
Plots and tables of predicted ΔG / ΔΔG values with uncertainties
Discussion of convergence, limitations, and confidence level
A concise, decision-focused report summarizing key takeaways
We are engine-agnostic and can adapt to your preferred MD environment, while keeping the workflow transparent and reproducible.
We build and execute FEP pipelines to predict binding free energies and relative ΔΔG values across ligands or mutations.
What we can help you with
Comparing binding affinities across a ligand series
Ranking design ideas before synthesis
Evaluating the effect of point mutations on binding
Prioritizing which candidates move forward to experiments
What you get
Well-documented FEP setup and protocol description
Plots and tables of predicted ΔG / ΔΔG values with uncertainties
Discussion of convergence, limitations, and confidence level
A concise, decision-focused report summarizing key takeaways
We are engine-agnostic and can adapt to your preferred MD environment, while keeping the workflow transparent and reproducible.