{"id":"W2020852830","doi":"10.3762/bjoc.8.1","title":"(How) does 1,3,5-triethylbenzene scaffolding work? Analyzing the abilities of 1,3,5-triethylbenzene- and 1,3,5-trimethylbenzene-based scaffolds to preorganize the binding elements of supramolecular hosts and to improve binding of targets","year":2012,"lang":"en","type":"article","venue":"Beilstein Journal of Organic Chemistry","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; Michael Smith Health Research BC","keywords":"Steric effects; Supramolecular chemistry; Chemistry; Binding affinities; Scaffold; Affinities; Ring (chemistry); Combinatorial chemistry; Template; Stereochemistry; Computational chemistry; Nanotechnology; Molecule; Organic chemistry; Biochemistry; Computer science; Database","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":[0.0007677246,0.0003509878,0.0004981589,0.0001751193,0.0002946707,0.001217573,0.000444552,0.001038139,0.003071973],"category_scores_gemma":[0.0007167219,0.0001980299,0.0005543724,0.0002444523,0.0006593029,0.002015118,0.0002965579,0.0003556735,0.00132181],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003974705,"about_ca_system_score_gemma":0.0004886313,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001840679,"about_ca_topic_score_gemma":0.002534437,"domain_scores_codex":[0.9998484,0.00002359544,0.00000537701,0.00002544821,0.00001593076,0.00008124136],"domain_scores_gemma":[0.9998041,0.00005855333,0.00004587986,0.00002682516,0.00002976561,0.00003484216],"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":[0.0006494292,0.0003185038,0.02186739,0.001853841,0.0002098078,0.001189065,0.0005213236,0.02249467,0.841992,0.0288999,0.001753591,0.07825051],"study_design_scores_gemma":[0.0001249762,0.001720302,0.02042473,0.000241274,0.0003065611,0.001641117,0.001629385,0.03442591,0.9003896,0.01551031,0.02345755,0.0001283861],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9578713,0.006879406,0.01694838,0.002406902,0.000209261,0.00007427226,0.0002922957,0.0002436446,0.01507454],"genre_scores_gemma":[0.9923033,0.002497449,0.003309914,0.0002545386,0.00001207922,0.00002206122,0.0001086687,0.0000168806,0.001475138],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003071973,"threshold_uncertainty_score":0.01027673,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007498741563836914,"score_gpt":0.2211572601151346,"score_spread":0.2136585185512977,"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."}}