遇见数据集

GenLoop — AlphaFold-3 cofold structures and verification artifacts

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Zenodo2026-06-10 更新2026-06-12 收录
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Supplementary structural data for Generative Drug Design in a Loop with dtSFM (GenLoop). This deposit contains the bulk AlphaFold-3 cofold artifacts that back the paper's structural claims but are too large for the GitHub code repository (github.com/Reddy-BIIE-ETHZ/GenLoop): for every (drug-candidate, target) cofold across the breadth, paralog-selectivity, CFTR-depth, and GLP-1-polypharmacology campaigns, the predicted complex (_model.cif) and its per-prediction confidence summary (_summary_confidences.json) — 5,628 complexes, ~3.75 GB (recovered from CSCS and ETH Euler scratch; a portion of early intermediate cofolds was purged before archival; see DEPOSIT_INFO.md). A complete file list with sha256 is in af3_artifact_manifest.tsv. The aggregated metrics behind every paper claim (iPTM, interface PAE, classifications, novelty, ADMET) are committed as plain TSVs in the GitHub repository under audit/ and applications/, so all headline numbers are traceable without downloading this archive. Model weights are distributed separately on Hugging Face (SFM-BIIE-ETHZ/dtSFM-v3); designed candidates as a dataset (SFM-BIIE-ETHZ/GenLoop). The specific molecules disclosed here are dedicated to the public.

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Zenodo
创建时间:
2026-06-10
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