{"id":"W2106285397","doi":"10.1110/ps.7201","title":"Modeling of the bacterial luciferase‐flavin mononucleotide complex combining flexible docking with structure‐activity data","year":2001,"lang":"en","type":"article","venue":"Protein Science","topic":"Bacterial Genetics and Biotechnology","field":"Biochemistry, Genetics and Molecular Biology","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"Biotechnology Research Institute; McGill University","funders":"Medical Research Council; Medical Research Council Canada; McGill University","keywords":"Flavin mononucleotide; Luciferase; Flavin group; Chemistry; Docking (animal); Stereochemistry; Active site; Linker; Binding site; Combinatorial chemistry; Biochemistry; Enzyme; Computer science","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":[],"consensus_categories":[],"category_scores_codex":[0.0004099355,0.0001433539,0.00014855,0.00004533851,0.0003059624,0.00007284511,0.001443912,0.00009790402,0.00001626346],"category_scores_gemma":[0.0001112301,0.00009736788,0.00002499701,0.0003714923,0.0005844317,0.00001974554,0.00117001,0.0001463434,7.003109e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001362606,"about_ca_system_score_gemma":0.000223723,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001423496,"about_ca_topic_score_gemma":0.0001778436,"domain_scores_codex":[0.9986455,0.00005245553,0.0001782588,0.0005517809,0.0002502683,0.0003216866],"domain_scores_gemma":[0.9985514,0.000004279099,0.000125176,0.001150061,0.0001149759,0.00005410524],"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":[0.0001389754,0.00002464434,0.0006848218,0.000006320245,0.000007543763,5.704783e-7,0.0000130538,0.00129194,0.9955479,0.00007544,0.000004131236,0.002204643],"study_design_scores_gemma":[0.0003716416,0.0002187311,0.002193613,0.00002986434,0.000008439832,0.00002339674,0.00002161649,0.03003457,0.9659421,0.0001273473,0.000863215,0.0001654857],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9961109,0.00002720787,0.002986446,0.0001968601,0.0001296511,0.0003380707,0.00004296422,0.00001422537,0.00015365],"genre_scores_gemma":[0.9953327,0.00001164457,0.004465098,0.00003592333,0.00009649441,0.00000537861,0.00002102062,0.00001230035,0.00001948819],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02960584,"threshold_uncertainty_score":0.3970547,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03807593293991823,"score_gpt":0.2737316661155785,"score_spread":0.2356557331756603,"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."}}