{"id":"W2025361763","doi":"10.1007/s10822-014-9810-7","title":"Assessment of the tautomeric population of benzimidazole derivatives in solution: a simple and versatile theoretical–experimental approach","year":2014,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Division of Chemistry; Canadian Centre for Applied Research in Cancer Control; National Science Foundation","keywords":"Tautomer; Benzimidazole; Simple (philosophy); Computational chemistry; Population; Chemistry; Combinatorial chemistry; Computer science; Organic chemistry; Epistemology; Medicine; Philosophy","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004214885,0.0005122291,0.000274843,0.0002680151,0.0003343576,0.0002667326,0.000570835,0.0005704334,0.002164224],"category_scores_gemma":[0.0005159188,0.0002377885,0.0002063125,0.0002641495,0.0005578742,0.0004858254,0.0003440006,0.0008880181,0.0001872633],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000461409,"about_ca_system_score_gemma":0.0002598349,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009839466,"about_ca_topic_score_gemma":0.001499406,"domain_scores_codex":[0.9998019,0.00004363356,0.000007451364,0.0000467209,0.00007079994,0.0000294071],"domain_scores_gemma":[0.9998409,0.00006678406,0.00002994198,0.00001793881,0.0000345864,0.000009965179],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001306707,0.000036227,0.0002060892,0.00008059569,0.00001087997,0.00003919247,0.00007187675,0.0005898264,0.9942983,0.0007173284,0.00007340337,0.003745733],"study_design_scores_gemma":[0.00003072903,0.0003325363,0.001213953,0.000009254427,0.00002391878,0.00007884332,0.00006847206,0.007523356,0.989402,0.0003174164,0.0009812834,0.00001813381],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9577355,0.001494441,0.03548623,0.0001584868,0.00003112263,0.00008796052,0.0002665102,0.0001352632,0.004604422],"genre_scores_gemma":[0.9895326,0.001038017,0.008321688,0.00004677341,0.00001066648,0.00007112057,0.0001376148,0.00001424295,0.0008273292],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002164224,"threshold_uncertainty_score":0.007239997,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01052870402738524,"score_gpt":0.2580797843386989,"score_spread":0.2475510803113137,"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."}}