Pre-registered hERG QSAR Predictions for Coronaridine and Oxa-noribogaine

Abstract

Pre-registered hERG QSAR predictions for two iboga alkaloids with no published experimental hERG patch-clamp data: coronaridine (PubChem CID 73489) and oxa-noribogaine (Havel et al. 2024, Nat Commun 15:7378). Predictions across three architecturally divergent QSAR tools (Pred-hERG 5.0 LightGBM/ECFP4; ADMET-AI 2.0.1 Chemprop GNN; admetSAR 2.0 SVM) are committed with falsification dispositions and a SHA-256 hash anchor (C5DFC025719CF7642D615A57BBE573366C11376DF588DB1AB52C66041EB3D533) on the main pre-registration document. The three tools disagree on consensus class for both compounds, making them ideal targets for pre-registration: when experimental electrophysiology eventually settles their classification, one model camp's prediction will be correct and the other's will be wrong, and the OSF timestamp prevents retroactive reinterpretation of either camp's commitment. Supports the hERG-Iboga-AD-Paper manuscript (Couey 2026, in preparation, ChemRxiv submission planned). Methodology imported from the Substrate Geometry research program pre-commit + falsification + audit-trail discipline.

Topics & conditions

Detected automatically by Psychedelic Commons from the title and abstract, not labels from the source. They may be incomplete.

Keywords