{"id":"W2148758256","doi":"10.1002/anie.200603809","title":"Lock‐and‐Key Principle on a Microscopic Scale: The Case of the Propylene Oxide⋅⋅⋅Ethanol Complex","year":2006,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":51,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Conformational isomerism; Lock (firearm); Propylene oxide; Key (lock); Oxide; Ethanol; Ab initio; Chemistry; Hydrogen bond; Computational chemistry; Molecule; Computer science; Organic chemistry; Engineering; Mechanical engineering; Computer security","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":[0.00006454827,0.0001399323,0.0001093906,0.00002431163,0.0001432214,0.00004009921,0.0002450984,0.00009585598,0.0004329533],"category_scores_gemma":[0.00004229616,0.00008837891,0.00008551616,0.00006870903,0.0001599876,0.00005341649,0.0000827794,0.0002188151,0.000003259386],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007970867,"about_ca_system_score_gemma":0.00002730922,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002358818,"about_ca_topic_score_gemma":0.0001413768,"domain_scores_codex":[0.9991724,0.00001405688,0.0002186552,0.0002148805,0.0002446625,0.0001353697],"domain_scores_gemma":[0.9993962,0.00004612381,0.0001645553,0.0002643823,0.0001028246,0.00002588639],"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":[0.00003673992,0.00005336638,0.0008840346,0.00004265699,0.00003052171,0.00003239625,0.00006689236,0.00001877291,0.9934291,0.002736349,0.002580799,0.0000883961],"study_design_scores_gemma":[0.0003992178,0.00001184728,0.002074084,0.00007690948,0.00002307107,0.0003609246,0.00003780278,0.00008229183,0.9889748,0.002215221,0.005652594,0.00009119856],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9828672,0.00006924254,0.0002814255,0.00159975,0.0002720366,0.0001060968,0.0001754579,0.00002632881,0.01460248],"genre_scores_gemma":[0.997763,0.00001096005,0.000196432,0.0002427407,0.0006246634,0.00002783357,0.0001325399,0.00001377713,0.0009880015],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01489587,"threshold_uncertainty_score":0.4740535,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008141417946323488,"score_gpt":0.2559889026027606,"score_spread":0.2478474846564371,"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."}}