FEP+
Commercial relative free energy perturbation workflow that computes binding free energy differences between ligands along a perturbation map with cycle closure correction.
Results are recorded on linked configurations and versions of this method. Their settings and evaluations are kept separate below.
Results on linked records
This method has no results of its own in this release. One linked record has results. They are not assigned to the underlying method: each record keeps its own settings and evaluations, and its scores are on its own page.
- FEP+ with per-system manual protocol adjustment Configuration · configuration · 3 evaluations · 25 results
Overview
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Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
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How it works, versions and access
Strengths, limitations and unresolved questions
Evidence
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Evidence table
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Sources and history
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
2 source records and release history
- The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Original source · Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784
- Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Original source · bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344)
Technical metadata and extraction receipts
Stable ID: uc-leadopt-20261022-method-fep-plus
- areas
- molecular-interactions
- contexts
- research
- method types
- conventional_pipeline
- entity level
- method
- reported name
- FEP+
- access
- Commercial Schrodinger licence required; cannot be re-run in this repository.
- source locator
- Ross et al. 2023 Methods; Boltz-2 supplement appendix D.2.2
- missing metadata
- version: reason: unreported; note: Neither source prints the FEP+ release used
- review
- method: source-hash-verification; pdf-text-parse; independent-cell-check; rendered-source-visual-check; ai-assisted-source-review; method note: Re-retrieved all three sources and matched each pinned SHA-256. Re-rendered the Boltz-2 supplement with pdftotext -layout (poppler 26.08.0) and matched the text layer's recorded SHA-256. Re-read all 256 cells with a parser written for this review that does not import the extraction script, matching each result to its cell through its own source_locator, and separately read appendix tables 11, 12 and 14 from PNG renderings of PDF pages 29 and 30 at 160 dpi, and Ross Table 3 from the pinned XML markup. Checked printed value, numeric value, locator, metric concept, qualifier, direction, unit, uncertainty and the linked configuration, protocol and dataset, and that every N/A or '-' cell is recorded as missing with a reason.; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; reviewed at: 2026-10-22T13:40:00Z; artifact sha256: f371d2e373306588d11b695b8de21b253a90293d6a15884f635bcf927bdebb1d; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC10576784/fullTextXML
Related records
- configuration of: FEP+ with per-system manual protocol adjustment