{"id":"W4241250640","doi":"10.22215/etd/2011-07039","title":"Calculation of phenolic O-H bond dissociation enthalpies and optimization of docking scoring functions","year":2011,"lang":"en","type":"dissertation","venue":"","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Library and Archives Canada","funders":"","keywords":"Dissociation (chemistry); Chemistry; Docking (animal); Computational chemistry; Physical chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.001128924,0.001571586,0.001324136,0.001511878,0.0007905075,0.0007430388,0.001470132,0.000701675,0.007695931],"category_scores_gemma":[0.002795238,0.0004111211,0.0009983691,0.00130372,0.0001848961,0.0006083921,0.0006955751,0.000832601,0.001698659],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008059891,"about_ca_system_score_gemma":0.001420584,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007566449,"about_ca_topic_score_gemma":0.0118733,"domain_scores_codex":[0.9996858,0.0001053641,0.00001885612,0.0000457486,0.00008931637,0.0000550638],"domain_scores_gemma":[0.9992623,0.0003503519,0.00005283286,0.00008348605,0.0001987577,0.00005219613],"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":[0.0004253964,0.000357252,0.00353335,0.0003270611,0.0002181121,0.0001759315,0.0000627929,0.906532,0.01100662,0.004802142,0.006349833,0.06620938],"study_design_scores_gemma":[0.00005840816,0.00008426174,0.001498911,0.00001425478,0.00003298198,0.00003259621,0.00003498133,0.990326,0.005328282,0.001490871,0.001072013,0.00002644133],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.5526777,0.001698367,0.3997999,0.000717933,0.0002503913,0.0006084639,0.00629345,0.005753239,0.03220057],"genre_scores_gemma":[0.8073756,0.0007147749,0.1742084,0.0001071211,0.00002870301,0.0005797396,0.007068919,0.0009344079,0.008982446],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.007695931,"threshold_uncertainty_score":0.02574551,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00719270809833041,"score_gpt":0.2241944423949248,"score_spread":0.2170017342965944,"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."}}