AI-driven scaffold-hopping of Embelia ribes embelin yields a topical-friendly anti-fibrotic candidate (EMB-3): an in silico case study for skin scar regeneration

Correction (new version, 2026-07-18) — integrity correction. Corrected version (2026-07-18). This preprint contains no fabricated panel of its own; it had referenced a companion 15-compound MMP-1 calibration (in preprint #8) that has since been withdrawn because its panel carried fabricated potencies. Those two references are updated to state that the Boltz-2 affinity_probability_binary metric is used purely as a relative-ranking signal (consistent with the model's reported held-out Spearman of about 0.55–0.65); no other content changes. In silico only. HanCheongWoo ¹,²,³ ORCID: [0009-0004-4805-8815](https://orcid.org/0009-0004-4805-8815)

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-07-18
DOI
https://doi.org/10.5281/zenodo.21431020
Primary Topic
Bioactive Compounds and Antitumor Agents
Type
preprint
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preprint

AI-driven scaffold-hopping of Embelia ribes embelin yields a topical-friendly anti-fibrotic candidate (EMB-3): an in silico case study for skin scar regeneration

Cheongwoo Han
Zenodo (CERN European Organization for Nuclear Research)
Bioactive Compounds and Antitumor Agents
preprint

AI-driven scaffold-hopping of Embelia ribes embelin yields a topical-friendly anti-fibrotic candidate (EMB-3): an in silico case study for skin scar regeneration

Cheongwoo Han
preprint en

Abstract

Correction (new version, 2026-07-18) — integrity correction. Corrected version (2026-07-18). This preprint contains no fabricated panel of its own; it had referenced a companion 15-compound MMP-1 calibration (in preprint #8) that has since been withdrawn because its panel carried fabricated potencies. Those two references are updated to state that the Boltz-2 affinity_probability_binary metric is used purely as a relative-ranking signal (consistent with the model's reported held-out Spearman of about 0.55–0.65); no other content changes. In silico only. HanCheongWoo ¹,²,³ ORCID: [0009-0004-4805-8815](https://orcid.org/0009-0004-4805-8815)

Zenodo (CERN European Organization for Nuclear Research)
Genesis HealthCare (US)
Life in Land
Bioactive Compounds and Antitumor Agents
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AI-driven scaffold-hopping of Embelia ribes embelin yields a topical-friendly anti-fibrotic candidate (EMB-3): an in silico case study for skin scar regeneration — Cheongwoo Han · Zenodo (CERN European Organization for Nuclear Research) (2026) | TGRS Research Map | TGRS