analysis_scope,domain,descriptor,source,units,transformation_type,direction,L,A,B,U,preferred_interval,tolerated_range,categorical_mapping,desirability_floor,desirability_ceiling,missing_value_rule,aggregation_rule,rationale_or_note,implementation_source,implementation_sha256,literature_or_method_basis,basis_reference,verification_status
Primary SWAN-MPO,ADME,Molecular weight,SwissADME,g/mol,Linear decreasing,Lower values favored above the preferred upper bound,,,500.0,800.0,≤ 500.0,500.0 to 800.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,"Drug-like physicochemical guidance; exact bounded transformation is study-defined, not a universal clinical cutoff.",https://doi.org/10.1016/S0169-409X(00)00129-0,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Consensus logP,SwissADME,,Windowed linear desirability,Intermediate interval favored,-2.0,1.0,5.0,8.0,1.0 to 5.0,-2.0 to 8.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,"Drug-like physicochemical guidance; exact bounded transformation is study-defined, not a universal clinical cutoff.",https://doi.org/10.1016/S0169-409X(00)00129-0,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Topological polar surface area,SwissADME,Å²,Linear decreasing,Lower values favored above the preferred upper bound,,,140.0,220.0,≤ 140.0,140.0 to 220.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Oral-bioavailability-related polarity/flexibility guidance; exact bounded transformation is study-defined.,https://doi.org/10.1021/jm020017n,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Rotatable-bond count,SwissADME,count,Linear decreasing,Lower values favored above the preferred upper bound,,,10.0,28.0,≤ 10.0,10.0 to 28.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Oral-bioavailability-related polarity/flexibility guidance; exact bounded transformation is study-defined.,https://doi.org/10.1021/jm020017n,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Hydrogen-bond acceptors,SwissADME,count,Linear decreasing,Lower values favored above the preferred upper bound,,,10.0,15.0,≤ 10.0,10.0 to 15.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,"Drug-like physicochemical guidance; exact bounded transformation is study-defined, not a universal clinical cutoff.",https://doi.org/10.1016/S0169-409X(00)00129-0,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Hydrogen-bond donors,SwissADME,count,Linear decreasing,Lower values favored above the preferred upper bound,,,5.0,8.0,≤ 5.0,5.0 to 8.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,"Drug-like physicochemical guidance; exact bounded transformation is study-defined, not a universal clinical cutoff.",https://doi.org/10.1016/S0169-409X(00)00129-0,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,PAINS alerts,SwissADME,count,Categorical,,,,,,,,0 alerts → 1.00; ≥1 alert → 0.25; missing → 0.5.,0.01,1.0,Missing PAINS count receives 0.5.,Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Medicinal-chemistry assay-interference alert; handled as a graded screening alert.,https://doi.org/10.1021/jm901137j,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Predicted gastrointestinal absorption,SwissADME,categorical,Categorical,,,,,,,,High → 1; Low → 0.35; unknown/other → 0.5.,0.01,1.0,Missing or unrecognized category receives 0.5.,Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,SwissADME/BOILED-Egg pharmacokinetic prediction used as a screening input.,https://doi.org/10.1002/cmdc.201600182,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,ADME,Synthetic accessibility,SwissADME,score,Linear decreasing,Lower values favored above the preferred upper bound,,,4.0,8.0,≤ 4.0,4.0 to 8.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean of nine ADME desirabilities,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Synthetic-accessibility estimate used as a developability input.,https://doi.org/10.1186/1758-2946-1-8,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Predicted LD50,ProTox 3.0,mg/kg,Logarithmic increasing,Higher values favored,50.0,,,5000.0,≥ 5000.0,50.0 to 5000.0,,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean with toxicity class forms acute safety; acute safety and organ safety are then combined geometrically,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Toxicity class,ProTox 3.0,class 1–6,Linear increasing,Higher toxicity class favored,1,,,6,Class 6,Classes 1–6,d = clip((class − 1)/5); class 1 is clipped to 0.01 and class 6 maps to 1.00.,0.01,1.0,"Missing or unparsable input becomes NaN and is omitted from the geometric mean. If all terms are missing, the aggregate is NaN. Final canonical scoring inputs were separately checked for completeness.",Geometric mean with LD50 forms acute safety; acute safety and organ safety are then combined geometrically,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Hepatotoxicity,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Five endpoint desirabilities are combined geometrically to form organ safety,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Neurotoxicity,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Five endpoint desirabilities are combined geometrically to form organ safety,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Nephrotoxicity,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Five endpoint desirabilities are combined geometrically to form organ safety,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Respiratory toxicity,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Five endpoint desirabilities are combined geometrically to form organ safety,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Safety,Cardiotoxicity,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Five endpoint desirabilities are combined geometrically to form organ safety,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,ProTox 3.0 toxicity prediction used as a screening estimate; transformation/aggregation is study-defined.,https://doi.org/10.1093/nar/gkae303,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Panel-specific liability,Blood–brain barrier permeability,Locked categorical prediction input,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,"Colorectal: geometric mean of BBB and neurotoxicity desirabilities; prostate/RCC: geometric mean of BBB, Complex I, and neurotoxicity desirabilities",,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Panel-context re-emphasis of central exposure/neurotoxicity risk; mapping is study-defined and separately reported from general safety.,"Main manuscript Methods; SwissADME/ProTox refs. 6, 8, 45",VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Panel-specific liability,Neurotoxicity re-emphasis,ProTox 3.0,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,"Colorectal: geometric mean of BBB and neurotoxicity desirabilities; prostate/RCC: geometric mean of BBB, Complex I, and neurotoxicity desirabilities",,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Panel-context re-emphasis of central exposure/neurotoxicity risk; mapping is study-defined and separately reported from general safety.,"Main manuscript Methods; SwissADME/ProTox refs. 6, 8, 45",VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Panel-specific liability,Complex I activity,Locked categorical prediction input,class and confidence,Confidence-aware categorical,,,,,,,,Predicted active: 1 − confidence; predicted inactive: confidence; unrecognized or missing class/confidence: 0.5.,0.01,1.0,Missing or unrecognized endpoint uses default confidence 0.5.,Excluded from colorectal liability because Complex I is an intended colorectal docking target; included in prostate and RCC,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Panel-context re-emphasis motivated by annonaceous acetogenin/Complex-I liability literature; mapping is study-defined.,"Main manuscript refs. 13, 14, 30, 31",VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Binding,Target-level calibrated binding desirability,AutoDock Vina median ΔG and target reference ΔG,kcal/mol,Reference-ratio calibration,More favorable median ΔG produces higher desirability,,,,,,,"d = clip(min(1, −median ΔG / −reference ΔG)); nonnegative or missing energies return NaN.",0.01,1.0,Unavailable when median or reference ΔG is missing or invalid.,"Median across 20 grid centers, followed by target calibration",,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Study-defined target-specific reference calibration applied to median AutoDock Vina energies; target evidence is reported in Table S6.,https://doi.org/10.1021/acs.jcim.1c00203,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Binding,BestNode,Eligible calibrated target desirabilities,,Maximum eligible calibrated target desirability,Higher is favorable,,,,,,,,0.01,1.0,Unavailable when no eligible reference-calibrated target exists.,Primary panel-level binding term,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Prespecified panel aggregation rule over eligible reference-calibrated targets; diagnostic dependence is reported separately.,Study-defined; see main Methods and Supplementary Methods S6,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Binding sensitivity,Binding,Top2Node,Two highest eligible calibrated target desirabilities,,Geometric mean,Higher is favorable,,,,,,,,0.01,1.0,"When only one eligible calibrated target exists, Top2Node reverts to BestNode.",Sensitivity analysis only,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Prespecified binding-aggregation sensitivity; not part of the primary score.,Study-defined; Supplementary Methods S6,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Binding sensitivity,Binding,Breadth,All eligible calibrated target desirabilities,,Geometric mean,Higher is favorable,,,,,,,,0.01,1.0,Unavailable when no eligible calibrated target exists.,Sensitivity analysis only,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Prespecified binding-aggregation sensitivity; not part of the primary score.,Study-defined; Supplementary Methods S6,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Binding sensitivity,Binding,Ligand efficiency,Median Vina ΔG and RDKit heavy-atom count,kcal/mol per heavy atom,Within-target min–max desirability,Higher −median ΔG/heavy-atom count is favorable,,,,,,,LE = −median ΔG / heavy-atom count; dLE = 0.01 + 0.99 × (LE − target worst)/(target best − target worst).,0.01,1.0,"Unavailable when median ΔG or heavy-atom count is missing; if target best equals target worst, desirability = 1.00.",Geometric mean of primary calibrated BestNode binding and LE desirability at the selected BestNode target,,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Size-normalized binding sensitivity based on docking energy per heavy atom.,https://doi.org/10.1016/S1359-6446(04)03069-7,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Primary SWAN-MPO,Final integration,SWAN-BestNode,"Safety, ADME, BestNode binding, and liability desirabilities",,Equal-weight geometric mean,Higher is favorable,,,,,,,,0.01,1.0,Canonical geometric-mean implementation omits missing terms; final locked datasets were checked for complete component values.,"Geometric mean of four equally weighted domains: safety, ADME, BestNode binding, and panel-specific liability",,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,97799e91f23803de3b9a477aea3bbcfb061f1b1d9abebdecfdadcd1b537f4454,Equal-weight geometric desirability aggregation; exact four-domain architecture is prespecified for SWAN-MPO.,https://www.itl.nist.gov/div898/handbook/pri/section5/pri5322.htm; https://doi.org/10.1038/nchem.1243,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
Curated-liability sensitivity,Curated liability,"Chronic/developability, genotoxic-hepatotoxicity, hepatotoxicity, and nephrotoxicity flags",Literature-curated binary annotations,binary,Binary any-flag mapping,,,,,,,,compact['curated_any_toxicity_flag'].apply(lambda x: 0.01 if x == 1 else 1.0),0.01,1.0,Curated binary flags are converted to numeric values and missing flags are set to 0 before the any-flag calculation.,"compact.apply(lambda r: gmean([r['liability_score_raw'], r['curated_toxicity_safety']]), axis=1)",,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Boundary-stress sensitivity using separately stored literature-curated hazard flags; not a prospective toxicity predictor.,See Supplementary Table S4 and Supplementary Methods S10,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,Molecular weight,RDKit,g/mol,Linear decreasing,Lower values favored above the preferred upper bound,,,500,900,≤ 500,500 to 900,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,Calculated logP,RDKit,,Windowed linear desirability,Intermediate interval favored,-2,0,5,8,0 to 5,−2 to 8,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,TPSA,RDKit,Å²,Linear decreasing,Lower values favored above the preferred upper bound,,,140,250,≤ 140,140 to 250,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,Rotatable-bond count,RDKit,count,Linear decreasing,Lower values favored above the preferred upper bound,,,10,20,≤ 10,10 to 20,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,Hydrogen-bond donors,RDKit,count,Linear decreasing,Lower values favored above the preferred upper bound,,,5,10,≤ 5,5 to 10,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
COCONUT property-only contextualization,Property-only desirability,Hydrogen-bond acceptors,RDKit,count,Linear decreasing,Lower values favored above the preferred upper bound,,,10,20,≤ 10,10 to 20,,0.01,1.0,Unparsable structures were excluded before scoring.,Equal-weight geometric mean of six property desirabilities,Separate COCONUT property-only contextualization; not the complete SWAN-MPO ADME domain.,Locked primary scoring implementation / analysis-specific frozen implementation as applicable,,Property-only contextualization using study-defined bounded transformations; separate from the complete SWAN-MPO ADME domain.,https://doi.org/10.1093/nar/gkae1063,VERIFIED_AGAINST_FROZEN_IMPLEMENTATION_AND_REPORTED_METHOD
