{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005495842,0.0009896406,0.0009902706,0.001130661,0.0004291619,0.0005247288,0.0003888271,0.0003707354,0.001769859],"category_scores_gemma":[0.000647274,0.0002507303,0.0006092921,0.001345673,0.0002970267,0.0004299271,0.0005575619,0.000527535,0.0006550402],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003650798,"about_ca_system_score_gemma":0.0006611049,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001372052,"about_ca_topic_score_gemma":0.003428706,"domain_scores_codex":[0.999611,0.0001142717,0.00002997763,0.00004775605,0.0001153631,0.00008164656],"domain_scores_gemma":[0.9996992,0.00007096111,0.00003401084,0.00002531866,0.0001227122,0.00004779617],"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":[0.0006895009,0.0004167618,0.001266049,0.0002807694,0.00004087964,0.0002438521,0.0000801213,0.001351887,0.9807125,0.0001128292,0.0002120892,0.01459266],"study_design_scores_gemma":[0.00009443859,0.008538983,0.01062408,0.00002947833,0.0001501776,0.0004119326,0.0002237568,0.001922457,0.9737752,0.000203377,0.003976391,0.00004957626],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9642283,0.006654243,0.01591734,0.000421134,0.00004252254,0.001355403,0.005108181,0.0003574467,0.005915439],"genre_scores_gemma":[0.9568958,0.00867213,0.02303433,0.0003121019,0.00004101624,0.0005405669,0.006516432,0.0001258389,0.003861803],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001769859,"threshold_uncertainty_score":0.005920827,"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."}}