{"id":"W2958194373","doi":"10.2174/1570180816666190710144212","title":"Microwave-assisted Synthesis and Docking Studies of Phenylureas as Candidates for the Drug Design Against the Biological Warfare Agent Yersinia Pestis","year":2019,"lang":"en","type":"article","venue":"Letters in Drug Design & Discovery","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Concordia University","funders":"Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Yersinia pestis; Docking (animal); Combinatorial chemistry; Chemistry; Plague (disease); Drug; Microwave irradiation; Computational biology; Dihydrofolate reductase; Stereochemistry; Pharmacology; Enzyme; Biology; Biochemistry; Medicine; Gene; Virulence; Veterinary medicine","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":[0.002627874,0.0003604149,0.0005190918,0.0001582765,0.0003060005,0.0003231546,0.001301844,0.00005820187,0.000002542741],"category_scores_gemma":[0.0007594413,0.0002126688,0.0001835004,0.0004784262,0.0004092205,0.0006153577,0.0005384367,0.0002373017,0.00000651411],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001593224,"about_ca_system_score_gemma":0.0001461212,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001080698,"about_ca_topic_score_gemma":0.00002255094,"domain_scores_codex":[0.9963502,0.001518808,0.0005388983,0.0007111983,0.0004086289,0.0004722726],"domain_scores_gemma":[0.9791229,0.01975373,0.0003061222,0.0006863766,0.00007942943,0.00005141956],"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":[0.001242683,0.0005094399,0.009087853,0.0005465037,0.001794277,0.0001508217,0.03185721,0.6405858,0.1742696,0.01257307,0.02680217,0.1005806],"study_design_scores_gemma":[0.005828561,0.0005896693,0.06819281,0.003304742,0.0007058659,0.0002554616,0.01648337,0.5306138,0.3104691,0.05607483,0.003355449,0.004126361],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5066921,0.001876222,0.4819865,0.007778904,0.0004263152,0.001164803,0.00001370514,0.00003599171,0.00002549806],"genre_scores_gemma":[0.9412699,0.0002398116,0.05511638,0.00301083,0.00006648299,0.0002191403,0.000003047973,0.00002322576,0.00005114949],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4345779,"threshold_uncertainty_score":0.867238,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0586301629781218,"score_gpt":0.302165819111778,"score_spread":0.2435356561336562,"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."}}