{"id":"W4386886337","doi":"10.1021/acs.jcim.3c00987","title":"Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies","year":2023,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"Lakehead University","funders":"Lakehead University","keywords":"Substituent; Chemistry; Principal component analysis; Proxy (statistics); Linear regression; Multivariate statistics; Group (periodic table); Quantitative structure–activity relationship; Transferability; Solvation; Partial least squares regression; Computational chemistry; Molecule; Stereochemistry; Mathematics; Econometrics; Statistics; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00671838,0.001407643,0.001092312,0.002290047,0.0004309724,0.001695512,0.001599059,0.001175375,0.002181714],"category_scores_gemma":[0.02678252,0.0005360817,0.0008367817,0.002904572,0.002368914,0.004033675,0.001956024,0.002370541,0.0008230191],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001297078,"about_ca_system_score_gemma":0.001215019,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001882114,"about_ca_topic_score_gemma":0.001386869,"domain_scores_codex":[0.9977222,0.0008819341,0.0001353623,0.0004740648,0.0006343038,0.0001520877],"domain_scores_gemma":[0.9903318,0.005557008,0.001407123,0.00174204,0.0007798005,0.0001823456],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0004975302,0.0003143985,0.01582148,0.001155695,0.0003071082,0.0002479478,0.0004192122,0.3748176,0.05297432,0.2527815,0.003253905,0.2974093],"study_design_scores_gemma":[0.00004167412,0.0004260379,0.006450181,0.0001823883,0.0001399412,0.0001917193,0.0001253004,0.8144379,0.03378814,0.1318461,0.01222252,0.0001480621],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.05516725,0.002630481,0.9360441,0.0003794438,0.00009954961,0.00014125,0.0005808804,0.001120943,0.0038361],"genre_scores_gemma":[0.6563677,0.00221942,0.337037,0.0004096648,0.000156178,0.0003182902,0.0009220008,0.0005016178,0.002068238],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00671838,"threshold_uncertainty_score":0.03553063,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04648052965159215,"score_gpt":0.2782494625378519,"score_spread":0.2317689328862597,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}