{"id":"W2738345005","doi":"10.1002/pro.3224","title":"Effect of solvent and protein dynamics in ligand recognition and inhibition of aminoglycoside adenyltransferase 2″‐Ia","year":2017,"lang":"en","type":"article","venue":"Protein Science","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Canadian Institutes of Health Research","keywords":"Aminoglycoside; Kanamycin; Chemistry; In silico; Ligand (biochemistry); Biochemistry; Biophysics; Binding site; Antimicrobial; Active site; Enzyme; Antibiotics; Biology; Stereochemistry; Microbiology; Receptor; 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":[0.0007026154,0.00008355227,0.0001297339,0.00005165394,0.00009135861,0.00003973902,0.0001226221,0.00006272605,9.008297e-7],"category_scores_gemma":[0.0003620157,0.00007440897,0.00001658044,0.00005178733,0.0008686706,0.00002391402,0.00008820202,0.0000462723,2.597791e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001557771,"about_ca_system_score_gemma":0.00004441554,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008261083,"about_ca_topic_score_gemma":0.0001245378,"domain_scores_codex":[0.9992623,0.00003822491,0.000175672,0.0002661349,0.0001275832,0.0001300279],"domain_scores_gemma":[0.999517,0.000007405239,0.0001384766,0.0002374622,0.00006035959,0.00003924836],"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":[0.0001493145,0.00001791759,0.01684516,0.0001866081,0.000001807583,0.000001635456,0.00002142264,1.929984e-7,0.9762237,0.00003583171,2.74603e-7,0.006516147],"study_design_scores_gemma":[0.000465254,0.0005425377,0.03308454,0.0003445202,0.000004383761,0.000003484938,0.00001564331,0.0001000805,0.9651045,0.0002566324,0.000001738058,0.00007669006],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998726,0.0001013396,0.0003308524,0.00003909083,0.00001668971,0.0006474839,0.00001878248,0.000001789232,0.0001179492],"genre_scores_gemma":[0.9991716,0.00004355452,0.000721038,0.000002653754,0.00001074766,0.00001987955,0.000007452856,0.000004915934,0.00001812137],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01623938,"threshold_uncertainty_score":0.3200653,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009613013184461278,"score_gpt":0.268121664617166,"score_spread":0.2585086514327047,"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."}}