Rowan Managed FEP

Reliable and actionable relative binding free-energy predictions for lead optimization

Rowan offers affordable fee-for-service relative binding free energy (RBFE) free-energy perturbation (FEP) calculations designed for medicinal chemistry teams who already possess relevant structural data.

Who This Is For

Use Rowan Managed FEP to rank related compounds at a known binding site and prioritize synthesis based on predicted potency.

Some example use cases:

• Rank-ordering analogs in a lead series
• Testing hypotheses about substituent effects
• Triaging large enumerations down to a manageable set
• Comparing alternative vectors or scaffold tweaks within the same binding mode

What We Need From You

Minimum inputs:

• A bound protein–ligand structure (PDB/mmCIF)
• Ligand structures (SMILES) for the compounds in question

Helpful (not required, but improves reliability):

• Co-crystal structures for representative ligands
• Known pH and buffer conditions; any pK_a concerns
• Prior potency data for a subset of the series (for calibration and sanity checks)

What You Get

You receive a complete package suitable for internal decision-making:

• Predicted ΔG for your compound set
• Uncertainty estimates and diagnostic metrics per edge and per ligand
• Bound poses and trajectory snapshots (to examine binding modes)

How It Works

With Rowan Managed FEP, Rowan scientists run an end-to-end RBFE workflow, tailored to your system and constraints.

The process starts with a short introductory call. We review your target, ligand series, and available structural data to confirm RBFE is appropriate and to identify the key modeling risks early (pose uncertainty, protonation ambiguity, cofactors, metal coordination, covalency, &c).

If both parties agree that Rowan Managed FEP is a good solution, then our team gets to work. We prepare a protocol for your series: pose generation, mapping strategy, network design, and sampling plan. Next, we run the RBFE calculations, monitor convergence and stability, and iterate on problematic edges as needed.

Once we've gotten the calculations to run, we deliver predictions to the customer in an easy-to-understand form. Results are typically available within one week.

Pricing

Rowan Managed FEP costs a flat fee of $25 per compound (minimum 6 compounds): no upfront charges, no license fees, no recurring commitment.

In rare cases, it may be necessary to use extra simulation time to get additional accuracy, which raises the cost of FEP; in such cases we will communicate this ahead of time.

IP and Data Security

Rowan treats your structures and results as confidential. We support standard NDAs and project-specific data handling requirements. Read more about our security practices.

FAQ