{"id":"W1972506884","doi":"10.1021/jp4123425","title":"Binding of the Antitubercular Pro-Drug Isoniazid in the Heme Access Channel of Catalase-Peroxidase (KatG). A Combined Structural and Metadynamics Investigation","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"Barcelona Supercomputing Center","keywords":"Metadynamics; Chemistry; Heme; Active site; Isoniazid; Isonicotinic acid; Binding site; Stereochemistry; Hydrazide; Docking (animal); Molecular dynamics; Biochemistry; Enzyme; Computational chemistry; Organic chemistry; Medicine","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":[0.000145477,0.0002524453,0.0004373578,0.0001169782,0.0003912387,0.0003487226,0.0004793139,0.0004670306,0.0007659598],"category_scores_gemma":[0.0003067784,0.0002064979,0.0002869947,0.0001053265,0.0003760759,0.0004562952,0.0002869025,0.0006099694,0.00008483321],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004835455,"about_ca_system_score_gemma":0.000686937,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003747387,"about_ca_topic_score_gemma":0.002370984,"domain_scores_codex":[0.9999493,0.00001127233,0.000001894671,0.000008976227,0.00001404254,0.00001445964],"domain_scores_gemma":[0.999909,0.00003159101,0.00001403686,0.000007562272,0.00001676783,0.00002095927],"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":[0.001142844,0.000777585,0.01379696,0.0004227711,0.0003222092,0.001342935,0.0003987172,0.5081033,0.4451219,0.01630725,0.0008897419,0.01137379],"study_design_scores_gemma":[0.0001301889,0.000376764,0.002831497,0.0000130065,0.00003810247,0.00009819886,0.0001204438,0.9716179,0.02276728,0.001376699,0.0006100607,0.00001973485],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9950088,0.000189209,0.003785543,0.000138722,0.00001566325,0.0000102849,0.00002740016,0.00001947299,0.0008047784],"genre_scores_gemma":[0.9969333,0.0001845884,0.002538085,0.00002868228,0.000003556572,0.00001452464,0.00005721478,0.000007793675,0.0002322085],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003747387,"threshold_uncertainty_score":0.007451117,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008826505445787659,"score_gpt":0.2482406678991363,"score_spread":0.2394141624533487,"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."}}