{"id":"W2032275574","doi":"10.1016/j.bmcl.2009.07.107","title":"From natural products to achiral drug prototypes: Potent thrombin inhibitors based on P2/P3 dihydropyrid-2-one core motifs","year":2009,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Thrombin; Discovery and development of direct thrombin inhibitors; Serine protease; Enzyme; Enzyme inhibitor; Selectivity; Stereochemistry; Serine; Inhibitory postsynaptic potential; Protease; Trypsin; Serine Proteinase Inhibitors; Biochemistry; Catalysis","routes":{"ca_aff":true,"ca_fund":true,"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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001810632,0.0004429783,0.0004235703,0.00004088253,0.0001087542,0.00003892355,0.00049235,0.0001826342,0.0001208356],"category_scores_gemma":[0.0003279753,0.0003808749,0.0002072239,0.0003054207,0.0001245157,0.000007449639,0.00008170919,0.0003474895,0.00003286723],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001262954,"about_ca_system_score_gemma":0.00008860165,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006212774,"about_ca_topic_score_gemma":0.000002342156,"domain_scores_codex":[0.9974293,0.00003550765,0.0004186641,0.001012853,0.0005862374,0.0005174307],"domain_scores_gemma":[0.9986995,0.00002422867,0.0001497484,0.0007519784,0.00007887581,0.000295615],"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":[0.0002388313,0.0002445745,0.0001908052,0.00004048577,0.00007804082,0.00001949126,0.00005380289,0.00001845153,0.9856952,4.174636e-7,0.01205688,0.001363014],"study_design_scores_gemma":[0.0006952165,0.0001296656,0.0008236204,0.0001733518,0.0001089162,0.000006406786,0.00005867657,0.0001475458,0.9952275,0.00001091062,0.002160447,0.0004577457],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9718122,0.0002579116,0.00009881634,0.02703452,0.0001492152,0.0003890719,0.00003525354,0.00005208403,0.0001708715],"genre_scores_gemma":[0.9896452,0.00001245067,0.0004531636,0.006784669,0.00235943,0.00002649248,0.000515724,0.00004171208,0.0001611885],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02024985,"threshold_uncertainty_score":0.9998643,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007473434962767482,"score_gpt":0.2195898946593413,"score_spread":0.2121164596965738,"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."}}