{"id":"W1997360236","doi":"10.1073/pnas.1015258108","title":"Design, synthesis, and biological evaluation of a biyouyanagin compound library","year":2011,"lang":"en","type":"article","venue":"Proceedings of the National Academy of Sciences","topic":"Bioactive Compounds and Antitumor Agents","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institutes of Health; National Cancer Institute; Japan Society for the Promotion of Science; National Institute on Drug Abuse; National Institute of Allergy and Infectious Diseases; Natural Sciences and Engineering Research Council of Canada","keywords":"Drug discovery; Lead compound; Combinatorial chemistry; Small molecule; Computational biology; Chemistry; Human immunodeficiency virus (HIV); Molecule; Nanotechnology; Modular design; Biology; Computer science; Biochemistry; Organic chemistry; Materials science; In vitro; Virology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002539639,0.0000716033,0.0001351832,0.0001056234,0.0001307537,0.000006093693,0.0004110728,0.0001041709,0.000186135],"category_scores_gemma":[0.0002604731,0.00004477512,0.00003894559,0.0003144817,0.001416445,0.0002726917,0.0001239995,0.0001373772,6.873642e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008669584,"about_ca_system_score_gemma":0.00003338058,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001891775,"about_ca_topic_score_gemma":8.502186e-9,"domain_scores_codex":[0.9990047,0.00006893835,0.0002324095,0.0001573588,0.0004372531,0.00009940282],"domain_scores_gemma":[0.9991958,0.0002658288,0.0003249621,0.000004787107,0.0001768602,0.00003176626],"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":[0.0002019161,0.0003835551,0.1982494,0.00008880858,0.0001093522,2.123686e-8,0.0006259765,0.00002820292,0.7504699,0.04428802,0.001297352,0.004257541],"study_design_scores_gemma":[0.00021196,0.00005834699,0.2252843,0.00003417618,0.00005259971,0.0000057733,0.0001184836,0.002844612,0.7258735,0.04531566,0.0001435971,0.00005699585],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9886906,0.0004134048,0.000002292485,0.00059941,0.00002795642,0.0002051234,0.00001535735,0.000007197094,0.01003871],"genre_scores_gemma":[0.9979917,0.0001468297,0.001610709,0.0001953933,0.00002418268,0.00001061968,8.30727e-8,0.0000021836,0.00001826644],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02703493,"threshold_uncertainty_score":0.5218952,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.4993620276848994,"score_gpt":0.4524355318684172,"score_spread":0.04692649581648223,"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."}}