{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008965556,0.000257059,0.0002132896,0.00002081213,0.00004760625,0.00001877475,0.0002350048,0.0002633416,0.0001174778],"category_scores_gemma":[0.0001096536,0.000233349,0.00006243044,0.0001693322,0.0001408174,0.000007215772,0.0001275615,0.0001990976,0.00001163985],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008044799,"about_ca_system_score_gemma":0.0001123478,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004254924,"about_ca_topic_score_gemma":0.000003836705,"domain_scores_codex":[0.9985718,0.00001740321,0.0003478763,0.000468646,0.0002582735,0.0003360173],"domain_scores_gemma":[0.9993935,0.000002176463,0.00009960774,0.0002796935,0.0000525033,0.0001725528],"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":[0.0001108758,0.00007776621,0.0004338765,0.00009539167,0.00001902985,0.00003982849,0.00002314766,0.00000132905,0.9988895,0.00001479098,0.00005187309,0.0002425875],"study_design_scores_gemma":[0.001358679,0.0001212452,0.002169112,0.0001059043,0.00001012854,0.0001075451,0.00005695434,0.000002373067,0.9947452,0.0002089378,0.0008398295,0.0002740949],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9983218,0.0003105093,0.0002051022,0.0005420364,0.00006769218,0.0002770514,0.00002593936,0.00002677677,0.0002230665],"genre_scores_gemma":[0.9981198,0.00001588436,0.0003155434,0.000195047,0.0005542054,0.00003250795,0.0005774372,0.00002906932,0.0001605246],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004144307,"threshold_uncertainty_score":0.9515697,"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."}}