{"id":"W2078722818","doi":"10.1371/journal.pone.0086365","title":"Human Lactate Dehydrogenase A Inhibitors: A Molecular Dynamics Investigation","year":2014,"lang":"en","type":"article","venue":"PLoS ONE","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":45,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Natural Sciences and Engineering Research Council of Canada; Simon Fraser University","keywords":"Lactate dehydrogenase A; In silico; Lactate dehydrogenase; Glycolysis; Enzyme; Dehydrogenase; Biochemistry; Molecular dynamics; Biology; Computational biology; Biophysics; Chemistry; Computational chemistry; Gene","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000116164,0.0001451588,0.0001376901,0.00003916138,0.00007601649,0.0000262932,0.0001388733,0.0001503988,0.00000531044],"category_scores_gemma":[0.00009116792,0.0001511387,0.00005621203,0.00007651314,0.00007155718,0.000004173547,0.00008288438,0.00009820444,0.00001207801],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000280844,"about_ca_system_score_gemma":0.00004057653,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001951068,"about_ca_topic_score_gemma":0.00007285129,"domain_scores_codex":[0.9991111,0.00006127479,0.0001723091,0.0002832443,0.0001723849,0.0001996558],"domain_scores_gemma":[0.9993768,0.000003475459,0.0000818574,0.0003562695,0.00007282748,0.0001087355],"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":[0.000009776158,0.00008787047,0.001379229,0.00003976839,0.00008071334,0.000002306932,0.00002405901,0.00002919465,0.9966024,0.00145372,0.00003441107,0.0002565429],"study_design_scores_gemma":[0.0003919305,0.0002477645,0.0002674029,0.00004250841,0.00006130862,0.000003292347,0.000006996502,0.004446914,0.9890968,0.00506279,0.0001407056,0.0002316133],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959436,0.00009186392,0.002327607,0.0001800292,0.00001939947,0.0001960897,0.00001301596,0.00003281664,0.001195574],"genre_scores_gemma":[0.9947137,0.000006526701,0.003824703,0.0005549531,0.0001916956,0.00003104291,0.0003821236,0.00003107221,0.0002641314],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007505634,"threshold_uncertainty_score":0.6163257,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009836893943400673,"score_gpt":0.2052814303426037,"score_spread":0.195444536399203,"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."}}