{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002061853,0.000077715,0.0001527863,0.00007431585,0.000009520197,0.00002314894,0.0002509609,0.00004569813,0.00001220433],"category_scores_gemma":[0.0001152625,0.00007976324,0.0000477975,0.0005905636,0.00005483728,0.0003502607,0.00009291046,0.00009334029,9.307646e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004412616,"about_ca_system_score_gemma":0.0001809808,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001624383,"about_ca_topic_score_gemma":6.741327e-7,"domain_scores_codex":[0.9992598,0.00005181456,0.0001884057,0.0002356233,0.0001575457,0.0001067565],"domain_scores_gemma":[0.9994767,0.0002160434,0.0000604774,0.0001814267,0.0000457231,0.00001966003],"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":[0.00001444025,0.00005903721,0.000363769,0.0001831378,0.0000150183,0.000002932154,0.0003102761,0.0003463229,0.9924449,0.0007554787,0.00005959451,0.005445039],"study_design_scores_gemma":[0.0001155658,0.00003304798,0.0161336,0.00007103686,0.000002559501,0.000007278047,0.000003164073,0.04592333,0.9359772,0.001619172,0.00006333846,0.00005076596],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9226267,0.0001061085,0.07645437,0.0001053863,0.0001900853,0.00004988699,0.0000135314,0.00004059177,0.0004133506],"genre_scores_gemma":[0.9956183,0.00000902869,0.004273147,0.000003512056,0.00005775097,0.000004249337,0.00000371174,0.000004498541,0.00002581295],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0729916,"threshold_uncertainty_score":0.325265,"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."}}