{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001689924,0.0004329114,0.0005077958,0.0002124664,0.0004635546,0.0004413024,0.0005478739,0.000412533,0.001495947],"category_scores_gemma":[0.000407498,0.000258454,0.0003919063,0.0002830013,0.0002745489,0.0004740797,0.0002645053,0.0006724278,0.0001747263],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007936493,"about_ca_system_score_gemma":0.0007374637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007801842,"about_ca_topic_score_gemma":0.006081305,"domain_scores_codex":[0.9999232,0.00001378905,0.000003154153,0.00001764208,0.0000258491,0.00001638427],"domain_scores_gemma":[0.9998783,0.0000487935,0.00002129743,0.000007671388,0.00001990744,0.0000239478],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009098871,0.001018828,0.00638997,0.0004337107,0.0003494326,0.0007075242,0.0002872653,0.7700342,0.1768244,0.01708847,0.002850132,0.02310612],"study_design_scores_gemma":[0.00009780499,0.0003552907,0.001320841,0.000014414,0.00004146628,0.00008156154,0.0000478238,0.9742333,0.02054295,0.0009382297,0.002301486,0.00002485573],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9761723,0.002560216,0.01408424,0.0007127842,0.00004423522,0.00005871156,0.0004348772,0.0001189443,0.005813657],"genre_scores_gemma":[0.9820549,0.003199446,0.01215139,0.0001321748,0.0000179788,0.0001167868,0.0007579848,0.00003838984,0.001530895],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007801842,"threshold_uncertainty_score":0.01551282,"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."}}