{"id":"W2052496863","doi":"10.1016/s0960-894x(99)00669-1","title":"Exploring the chiral space within the active site of α-thrombin with a constrained mimic of d-Phe-Pro-Arg — design, synthesis, inhibitory activity, and X-ray structure of an enzyme–inhibitor complex","year":2000,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":39,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"AstraZeneca","keywords":"Chemistry; Thrombin; Active site; Stereochemistry; Enzyme inhibitor; Enzyme; Binding site; Selectivity; Discovery and development of direct thrombin inhibitors; Inhibitory postsynaptic potential; Amino acid; Trypsin; Biochemistry; Catalysis","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":[0.0002321981,0.0002841214,0.0004486644,0.00002031167,0.0000905847,0.00001108448,0.0002915527,0.0001087171,0.0001279983],"category_scores_gemma":[0.0001112432,0.0001680145,0.0001066255,0.0001841214,0.001162183,0.00001566166,0.00006489715,0.0002142247,2.324448e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002234712,"about_ca_system_score_gemma":0.00009167529,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00009169108,"about_ca_topic_score_gemma":0.00001330749,"domain_scores_codex":[0.9985336,0.0001333741,0.0003480832,0.0004055297,0.0003490786,0.0002303225],"domain_scores_gemma":[0.9988716,0.0001385356,0.0003494457,0.0004746873,0.00006559589,0.0001001939],"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":[0.0004912544,0.00007631561,0.0001171473,0.0001170303,0.0002498183,0.000003036046,0.0003788841,0.00004509649,0.9970257,0.000001055175,0.00006611436,0.001428556],"study_design_scores_gemma":[0.000504775,0.0001207896,0.002140191,0.0001384512,0.0002355801,0.00004630223,0.0007212377,0.00007156926,0.9957939,0.000004777904,0.00003266027,0.0001898036],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984647,0.000167375,0.00008521521,0.0009780924,0.0000170155,0.0001800071,0.00007422263,0.000007327603,0.00002604126],"genre_scores_gemma":[0.9991469,0.00005849282,0.0003940678,0.0001111055,0.0002156849,0.00001007821,0.00002536531,0.00002670374,0.00001160762],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002023044,"threshold_uncertainty_score":0.6851433,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02089953334071355,"score_gpt":0.2151614584560828,"score_spread":0.1942619251153693,"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."}}