{"id":"W6903231020","doi":"10.1021/jo400372c.s001","title":"Dissecting the Complex Recognition Interfaces of Potent\\nTetrazole- and Pyrrole-Based Anion Binders","year":2016,"lang":"en","type":"article","venue":"Figshare","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"","keywords":"Amide; Halide; Ion; Hydrogen bond; Chloride; Peptide bond","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":[0.0001682109,0.000217374,0.0001959923,0.0000852567,0.0001152319,0.0004151707,0.0003304396,0.0002787994,0.002225241],"category_scores_gemma":[0.0001802424,0.0001069733,0.0001006441,0.00006778085,0.0001733551,0.0003579007,0.0002073492,0.0002850468,0.0005327546],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003217352,"about_ca_system_score_gemma":0.0001165113,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005269209,"about_ca_topic_score_gemma":0.001028845,"domain_scores_codex":[0.9998987,0.0000142135,0.000005640793,0.00001800141,0.00003536437,0.0000280512],"domain_scores_gemma":[0.9999595,0.00001498344,0.000008281526,0.000003692984,0.000006944463,0.000006705727],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00008905296,0.00002389376,0.000164282,0.00005078045,0.000004661482,0.00007619123,0.00004987559,0.0002646617,0.9968868,0.0005796386,0.0001391096,0.001671133],"study_design_scores_gemma":[0.00001940164,0.0001384995,0.000356243,0.000002984534,0.000003885505,0.00008358843,0.00004170942,0.00229765,0.9946472,0.00006458775,0.002337582,0.000006559995],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9893713,0.0009752188,0.004879443,0.0001029336,0.00002138074,0.00002544057,0.0001522965,0.0001350986,0.004336801],"genre_scores_gemma":[0.9940427,0.0004721377,0.00305013,0.00005272145,0.000005364781,0.00001796362,0.0002246048,0.00001640024,0.002118109],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002225241,"threshold_uncertainty_score":0.007444203,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05603887878419692,"score_gpt":0.2555838660925667,"score_spread":0.1995449873083698,"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."}}