{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002328369,0.0008551963,0.0007030516,0.000464782,0.0004194391,0.0007812507,0.000987853,0.001078108,0.002140875],"category_scores_gemma":[0.0004365638,0.0004039796,0.0008909255,0.0006612965,0.0003922201,0.000340213,0.0004141301,0.000518773,0.0002634578],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008793866,"about_ca_system_score_gemma":0.00104761,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01537368,"about_ca_topic_score_gemma":0.008058571,"domain_scores_codex":[0.9998891,0.00003188482,0.000005548619,0.00001899653,0.00002897982,0.00002545228],"domain_scores_gemma":[0.9998628,0.00007222863,0.00001623872,0.00001022921,0.00001948601,0.00001907229],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00003181997,0.000013414,0.0001735716,0.00001125947,0.000007117084,0.00003934472,0.00001010136,0.9976489,0.001192461,0.0003858294,0.00002698165,0.0004592638],"study_design_scores_gemma":[0.00001160789,0.0000187266,0.0001221991,0.000001804869,0.000003869733,0.000008738602,0.000009664313,0.9989221,0.0005499627,0.0002404257,0.0001073577,0.000003569742],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8538699,0.0003204014,0.1339265,0.000223488,0.00003478911,0.000141208,0.0009687041,0.0005313148,0.009983667],"genre_scores_gemma":[0.9715019,0.0002316039,0.02506164,0.00003324757,0.000004961493,0.0002144299,0.0006600229,0.00005616897,0.002236058],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01537368,"threshold_uncertainty_score":0.03056836,"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."}}