{"id":"W2025562571","doi":"10.1016/j.bmc.2004.02.044","title":"Intramolecular orbital alignments in serine protease/protein inhibitor complexes","year":2004,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry","topic":"Biochemical and Structural Characterization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Chemistry; Subtilisin; Serine protease; Protein Data Bank (RCSB PDB); Stereochemistry; Active site; Serine; Serine Proteinase Inhibitors; Enzyme; Crystallography; Protease; Biochemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001629602,0.0002635708,0.0003311009,0.0003329177,0.0008763428,0.0006785131,0.0003536096,0.0002420839,0.005973228],"category_scores_gemma":[0.0004376635,0.0001384995,0.0001151678,0.000494483,0.000161773,0.0003606026,0.0002173253,0.0006182038,0.0003588742],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005033912,"about_ca_system_score_gemma":0.0003111974,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000832401,"about_ca_topic_score_gemma":0.001689909,"domain_scores_codex":[0.9998753,0.0000264106,0.000007587807,0.00001783979,0.0000354761,0.00003725479],"domain_scores_gemma":[0.9998261,0.00005944032,0.00004481518,0.00001836791,0.00001597142,0.00003534572],"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":[0.004459049,0.0009249642,0.008420382,0.0003761859,0.0001392656,0.0017677,0.0008172973,0.04878516,0.7765788,0.09074864,0.006182049,0.06080056],"study_design_scores_gemma":[0.0004725163,0.001335241,0.01786079,0.00005270735,0.0002138346,0.001156557,0.001039016,0.3224452,0.6206555,0.02289491,0.01173411,0.0001398418],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9923213,0.0001409112,0.002923224,0.00006193972,0.00001262861,0.00001049094,0.00008605893,0.00008642427,0.004357039],"genre_scores_gemma":[0.9976195,0.00005077868,0.001575194,0.00001397518,0.000002098028,0.000008986077,0.000129421,0.00003000794,0.0005700808],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005973228,"threshold_uncertainty_score":0.0199824,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005335002963008647,"score_gpt":0.2112894061930403,"score_spread":0.2059544032300316,"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."}}