{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001921927,0.0004432563,0.000716174,0.0002111394,0.0006922995,0.000585194,0.001036806,0.0004599585,0.001678365],"category_scores_gemma":[0.0004991288,0.0004041926,0.0003543681,0.0004165729,0.0004889316,0.0007496764,0.0002035937,0.00149356,0.000184657],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00152002,"about_ca_system_score_gemma":0.0009698763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01176231,"about_ca_topic_score_gemma":0.01000807,"domain_scores_codex":[0.9998634,0.00001675027,0.000005635992,0.00002181961,0.00005657892,0.00003585556],"domain_scores_gemma":[0.999793,0.00007816735,0.00003411477,0.00001606901,0.0000418822,0.00003688985],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001579937,0.002259898,0.0172138,0.0006695252,0.0006410516,0.001900466,0.001012115,0.5605423,0.3587245,0.01624218,0.00648378,0.03273053],"study_design_scores_gemma":[0.0004127841,0.00044562,0.006942249,0.00002758802,0.0001006558,0.0002372721,0.0002183243,0.925862,0.06019003,0.00124671,0.004250115,0.00006661779],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9910218,0.0007095313,0.003824248,0.0004391819,0.00002304101,0.0000262972,0.000384285,0.0001342057,0.003437428],"genre_scores_gemma":[0.989473,0.001048766,0.007401589,0.00008838588,0.00001642465,0.00006002303,0.001154285,0.00006390856,0.0006936617],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01176231,"threshold_uncertainty_score":0.02338773,"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."}}