{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001995265,0.0006236514,0.001115783,0.0001724917,0.000265362,0.0001460027,0.001150052,0.0003320187,0.0003138655],"category_scores_gemma":[0.00189262,0.0004258802,0.0003767671,0.001043904,0.000358144,0.0002821405,0.0006173396,0.0004626623,6.931149e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001628671,"about_ca_system_score_gemma":0.0002837612,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000143566,"about_ca_topic_score_gemma":0.000001630695,"domain_scores_codex":[0.9958448,0.0001407372,0.001700663,0.0005157476,0.0009859209,0.0008121722],"domain_scores_gemma":[0.9950948,0.001019679,0.001795857,0.0009708185,0.0005884594,0.0005304334],"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":[0.0003113924,0.0001744254,0.03286748,0.001154526,0.000502634,0.00000697611,0.001452757,0.00001550221,0.9622426,0.00001488381,0.00004230359,0.001214493],"study_design_scores_gemma":[0.001290858,0.0001059415,0.0005855872,0.0008177895,0.0004359894,0.00006178077,0.004525607,0.000009844987,0.9912877,0.00004989224,0.000387462,0.0004415539],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922337,0.006006172,0.0004464733,0.0007063105,0.0001493304,0.0002631409,0.00007856495,0.00002082651,0.00009549046],"genre_scores_gemma":[0.9970733,0.0001394857,0.002121157,0.00003795329,0.0003126132,0.00001207437,0.000009957587,0.0000991846,0.0001943066],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03228189,"threshold_uncertainty_score":0.9998193,"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."}}