{"id":"W4402745563","doi":"10.1002/slct.202402780","title":"In Silico Prediction of Antibacterial Activity of Quinolone Derivatives","year":2024,"lang":"en","type":"article","venue":"ChemistrySelect","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"In silico; Quinolone; Antibacterial activity; Computational biology; Combinatorial chemistry; Chemistry; Microbiology; Biology; Antibiotics; Bacteria; Biochemistry; Genetics","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":[0.0004036677,0.0008074844,0.001003608,0.0008459779,0.0003712207,0.0008248703,0.0006659495,0.0008065473,0.003075687],"category_scores_gemma":[0.001331735,0.0003627403,0.0008889582,0.0005279973,0.0002494277,0.0003003118,0.0002830105,0.0004959449,0.0004574799],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008098484,"about_ca_system_score_gemma":0.001151565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00677361,"about_ca_topic_score_gemma":0.005533566,"domain_scores_codex":[0.9998575,0.00005064378,0.000008237841,0.00002063344,0.00004016961,0.00002276861],"domain_scores_gemma":[0.9993696,0.0004296218,0.00006517946,0.00002106793,0.00007278482,0.00004181427],"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":[0.0001436665,0.00008298881,0.002767189,0.00008340695,0.00006164952,0.00009703808,0.000007274491,0.9913932,0.002343963,0.0005820831,0.000309015,0.002128497],"study_design_scores_gemma":[0.00003260662,0.00009193478,0.0003396664,0.000006488631,0.00002205431,0.00002015448,0.000006247153,0.9979808,0.001017248,0.0002039009,0.0002747711,0.000004270285],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9527411,0.001816056,0.03086638,0.0004601086,0.00007901792,0.0001269974,0.002245522,0.0006910774,0.01097369],"genre_scores_gemma":[0.9887336,0.0005301404,0.008551595,0.00007048149,0.00001156143,0.00008919949,0.001147703,0.00004355427,0.0008221067],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00677361,"threshold_uncertainty_score":0.01346838,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01973351687002807,"score_gpt":0.2963389590458662,"score_spread":0.2766054421758381,"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."}}