{"id":"W2013080531","doi":"10.1021/jm900596y","title":"A Combined Crystallographic and Molecular Dynamics Study of Cathepsin L Retrobinding Inhibitors","year":2009,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Calpain Protease Function and Regulation","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; Biotechnology Research Institute","funders":"Brookhaven National Laboratory; National University of Singapore","keywords":"Chemistry; Molecular dynamics; Stereochemistry; Computational chemistry","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":[0.0003480161,0.00009907974,0.0001859129,0.00005634236,0.00003196124,0.000006791934,0.00007984925,0.0001098715,0.000006557785],"category_scores_gemma":[0.0001111115,0.00008242285,0.00007656347,0.0001056751,0.00006131699,0.000003756465,0.00001957323,0.000156212,2.972121e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002569591,"about_ca_system_score_gemma":0.00006628169,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002323718,"about_ca_topic_score_gemma":9.129508e-7,"domain_scores_codex":[0.999152,0.00003315428,0.000360903,0.0001150815,0.0002475684,0.00009127668],"domain_scores_gemma":[0.9992903,0.000007501179,0.000336833,0.0001210167,0.0001485987,0.00009569103],"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":[0.0003258685,0.0002556949,0.004430571,0.00003467451,0.00006279145,0.00002658446,0.0001252212,0.00003465555,0.9934464,0.000006182263,0.0001455059,0.001105822],"study_design_scores_gemma":[0.009747234,0.01018181,0.02468977,0.0004231702,0.0003745297,0.0009985483,0.006509814,0.0005173958,0.9449257,0.0004863658,0.0007125621,0.0004330564],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984135,0.0004420199,0.0005610301,0.0002807839,0.00006935176,0.00008273427,9.737461e-7,0.000002517478,0.0001470977],"genre_scores_gemma":[0.9995885,0.00003667754,0.00009316188,0.000062727,0.000142052,6.40763e-7,0.000008428852,0.000006528218,0.00006123175],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04852068,"threshold_uncertainty_score":0.3361106,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003549802785797224,"score_gpt":0.2215571395857988,"score_spread":0.2180073368000016,"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."}}