{"id":"W3121583947","doi":"10.1128/aac.01925-20","title":"Physicochemical and Structural Parameters Contributing to the Antibacterial Activity and Efflux Susceptibility of Small-Molecule Inhibitors of Escherichia coli","year":2021,"lang":"en","type":"article","venue":"Antimicrobial Agents and Chemotherapy","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Canadian Institutes of Health Research; Canada Foundation for Innovation; Canada Research Chairs; Government of Canada","keywords":"Efflux; In silico; Escherichia coli; Chemistry; Small molecule; Biology; Computational biology; Biochemistry; Biophysics; 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":[0.0003739842,0.0002843582,0.0002759718,0.000332871,0.0002143508,0.0004106475,0.0001886128,0.0002856693,0.001251553],"category_scores_gemma":[0.001256394,0.0001852831,0.0001912669,0.0002727474,0.0003542148,0.0003930868,0.0001766385,0.000464762,0.0003059516],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002539491,"about_ca_system_score_gemma":0.0002291088,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005026749,"about_ca_topic_score_gemma":0.000568993,"domain_scores_codex":[0.9998199,0.00006586924,0.00001406479,0.00002040473,0.00005389772,0.00002585506],"domain_scores_gemma":[0.9995281,0.0002356956,0.0001173792,0.00002011747,0.00006212178,0.00003667755],"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":[0.0009798434,0.0002026581,0.01198347,0.0003838015,0.0001516498,0.0002772958,0.00006827971,0.01270129,0.9556192,0.001718802,0.0007686359,0.01514511],"study_design_scores_gemma":[0.0001335593,0.00167468,0.09470142,0.00006207939,0.0003009099,0.00119389,0.0003563973,0.06527058,0.8257461,0.003598145,0.006822501,0.0001396711],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9930274,0.003005144,0.002063056,0.0001715679,0.00002165204,0.00002592693,0.0002482785,0.00002676717,0.0014102],"genre_scores_gemma":[0.9979823,0.001105795,0.0004063783,0.00003999715,0.00001238932,0.00001310242,0.0002148026,0.000007396902,0.0002179951],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001251553,"threshold_uncertainty_score":0.004186869,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007908872287230036,"score_gpt":0.2410787006874649,"score_spread":0.2331698284002349,"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."}}