{"id":"W2783880473","doi":"10.1039/c7nj03820h","title":"Dual <i>in vitro</i> and <i>in silico</i> analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene","year":2018,"lang":"en","type":"article","venue":"New Journal of Chemistry","topic":"Molecular Sensors and Ion Detection","field":"Chemistry","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Impact","funders":"Grantová Agentura České Republiky; University Grants Commission; Department of Science and Technology, Ministry of Science and Technology, India","keywords":"Chemistry; Sulfonate; In silico; Titration; Fluorescence; Stereochemistry; Medicinal chemistry; Organic chemistry; Biochemistry; Sodium","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004304473,0.0001748157,0.0005958052,0.0001381214,0.00004370383,0.000019418,0.0001231372,0.0001623266,0.00005417956],"category_scores_gemma":[0.0002106532,0.0001411827,0.0002077002,0.0004079327,0.0001835335,0.00007167026,0.00005015975,0.0002461,5.072607e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002946075,"about_ca_system_score_gemma":0.00007461172,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00009047319,"about_ca_topic_score_gemma":0.00002149999,"domain_scores_codex":[0.9984833,0.00002374587,0.0007860258,0.0002061024,0.0002766261,0.0002241863],"domain_scores_gemma":[0.9985003,0.000254529,0.0006696393,0.0002332609,0.0002327017,0.00010953],"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":[0.001014177,0.00004625384,0.001739383,0.0001959303,0.0003080117,0.00001310612,0.0001133894,0.0001256095,0.9919279,0.00000112189,0.00003055407,0.004484599],"study_design_scores_gemma":[0.001787727,0.00004360316,0.001282808,0.0001440802,0.0005100466,0.0002019154,0.0002015978,0.003456969,0.9917553,0.0001186445,0.0003751231,0.0001221643],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977291,0.001408255,0.000241793,0.0001342419,0.00003055632,0.0000745506,0.00003074099,0.000003463341,0.0003473392],"genre_scores_gemma":[0.9986337,0.0002251571,0.0007723802,0.00002915002,0.0001927266,0.000001573367,0.000003624422,0.00001722337,0.0001244516],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004362435,"threshold_uncertainty_score":0.5757264,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01051713704688707,"score_gpt":0.2438988786253166,"score_spread":0.2333817415784296,"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."}}