| { |
| "tier_rows": 213, |
| "metadata_sha256": "dc15911dee99278033ecd3f1cadd67ba34490d8040a30f30c3b41e0b4f38e9ba", |
| "model": "equal-weight ensemble", |
| "members": [ |
| "ridge", |
| "svr", |
| "xgboost" |
| ], |
| "seed": 0, |
| "block_order": [ |
| "sequence", |
| "smiles", |
| "molecule_annotation", |
| "study_context", |
| "termini", |
| "physchem" |
| ], |
| "block_slices": { |
| "sequence": [ |
| 0, |
| 1280 |
| ], |
| "smiles": [ |
| 1280, |
| 2048 |
| ], |
| "molecule_annotation": [ |
| 2048, |
| 2057 |
| ], |
| "study_context": [ |
| 2057, |
| 2090 |
| ], |
| "termini": [ |
| 2090, |
| 2103 |
| ], |
| "physchem": [ |
| 2103, |
| 2119 |
| ] |
| }, |
| "training_composition": { |
| "species": { |
| "mouse": 34, |
| "rat": 179 |
| }, |
| "route": { |
| "iv": 213 |
| } |
| }, |
| "application_caveats": [ |
| "Route of administration is a model input. A prediction is route-specific and must not be read as a prediction for another route: IV and SC terminal half-lives do not share an absolute scale, because an SC terminal slope can report absorption rather than elimination (flip-flop kinetics). Transferring across the two is offset by roughly half a log unit - see evaluate_route_flipflop.py and figures/tabs/table33.", |
| "Per-route performance is very uneven; see figures/tabs/table34_muriverse_halflife_performance_by_route.csv. The pooled score is carried by IV. Routes with few training rows rank at or below chance and the pooled number does not transfer to them." |
| ], |
| "models": { |
| "shipped": { |
| "features": "annotation + context + termini + physchem", |
| "blocks": [ |
| "molecule_annotation", |
| "study_context", |
| "termini", |
| "physchem" |
| ], |
| "dims": 71, |
| "cluster_pmid_spearman": 0.5736096354933952, |
| "n_train": 213 |
| }, |
| "structural": { |
| "features": "physchem + study context + termini", |
| "blocks": [ |
| "physchem", |
| "study_context", |
| "termini" |
| ], |
| "dims": 62, |
| "cluster_pmid_spearman": 0.5865509888466302, |
| "n_train": 213 |
| } |
| }, |
| "not_included": "structural_embedding (SMILES + physchem + study context) needs PeptideCLM and scored worse; it is in the GitHub repository", |
| "metadata_sha256_note": "hash of MuriVerse/rodent/strict/halflife_meta_with_split.csv at the release this model was fitted on", |
| "applicability": { |
| "physchem_range": { |
| "mw": [ |
| 301.29900000000004, |
| 5732.5089999999855 |
| ], |
| "clogp": [ |
| -33.85392000000005, |
| 2.6673700000000107 |
| ], |
| "molmr": [ |
| 70.22570000000003, |
| 1435.4526000000078 |
| ], |
| "tpsa": [ |
| 150.03, |
| 2536.940000000001 |
| ], |
| "labute_asa": [ |
| 120.63192558805426, |
| 2316.48058143763 |
| ], |
| "hbd": [ |
| 4.0, |
| 90.0 |
| ], |
| "hba": [ |
| 5.0, |
| 87.0 |
| ], |
| "rotatable_bonds": [ |
| 6.0, |
| 194.0 |
| ], |
| "rings": [ |
| 0.0, |
| 13.0 |
| ], |
| "aromatic_rings": [ |
| 0.0, |
| 12.0 |
| ], |
| "frac_csp3": [ |
| 0.34615384615384615, |
| 0.7475728155339806 |
| ], |
| "heavy_atoms": [ |
| 21.0, |
| 399.0 |
| ], |
| "amide_bonds": [ |
| 2.0, |
| 58.0 |
| ], |
| "n_basic": [ |
| 0.0, |
| 21.0 |
| ], |
| "n_acidic": [ |
| 0.0, |
| 12.0 |
| ], |
| "net_charge_ph74": [ |
| -6.0, |
| 17.0 |
| ] |
| }, |
| "note": "min and max of each physicochemical descriptor over the 213 intravenous training molecules" |
| } |
| } |
