{"id":"W2986352532","doi":"10.1021/acsomega.9b02507","title":"Small Polar Hits against <i>S. aureus</i>: Screening, Initial Hit Optimization, and Metabolomic Studies","year":2019,"lang":"en","type":"article","venue":"ACS Omega","topic":"Microbial Natural Products and Biosynthesis","field":"Medicine","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"Merck Sharp and Dohme","keywords":"Metabolomics; Mode of action; Chemical library; Drug discovery; Chemistry; Staphylococcus aureus; Computational biology; Combinatorial chemistry; Antibacterial activity; Biology; Biochemistry; Bacteria; Chromatography; Small molecule; 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":[0.000218398,0.0001881235,0.0004091165,0.0001123679,0.00009142799,0.00003189853,0.00009478108,0.0001118578,0.00003720006],"category_scores_gemma":[0.000327128,0.0001377227,0.00005398159,0.000196439,0.00008676809,0.0001252021,0.0001181309,0.0001902684,0.00003961207],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002051293,"about_ca_system_score_gemma":0.00003797835,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002508146,"about_ca_topic_score_gemma":0.000008470027,"domain_scores_codex":[0.9989868,0.0000395366,0.000236658,0.0003543029,0.0001376326,0.000245104],"domain_scores_gemma":[0.9992878,0.00006401962,0.00009235959,0.000266226,0.0002000522,0.0000895777],"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":[0.0008895795,0.0002981075,0.01501313,0.0007828051,0.001961797,0.00009326568,0.001482514,0.0004708356,0.8980387,0.0005046958,0.04745397,0.03301061],"study_design_scores_gemma":[0.008385797,0.0009192562,0.01010116,0.0008329532,0.001403044,0.0002197303,0.001254772,0.0006115665,0.5978638,0.0001082096,0.3767447,0.001555038],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9834521,0.01015195,0.00003458769,0.004685944,0.0003008196,0.00043186,0.00002914161,0.00007682877,0.0008368143],"genre_scores_gemma":[0.9862112,0.001846336,0.005915045,0.002906147,0.0003490325,0.000001165321,0.00005408394,0.00002740692,0.002689604],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3292907,"threshold_uncertainty_score":0.561617,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03181631168790929,"score_gpt":0.2681445523925339,"score_spread":0.2363282407046246,"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."}}