{"id":"W2171915460","doi":"10.1021/jm060154a","title":"Structure-Based Design and Synthesis of Macroheterocyclic Peptidomimetic Inhibitors of the Aspartic Protease β-Site Amyloid Precursor Protein Cleaving Enzyme (BACE)","year":2006,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":61,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"Chemistry; Stereochemistry; Cocrystal; Peptidomimetic; Active site; Enzyme; Molecular model; Enzyme inhibitor; Combinatorial chemistry; Biochemistry; Molecule; Peptide; Hydrogen bond; Organic chemistry","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":[0.0004251216,0.0001907421,0.000420439,0.00003564899,0.00004568853,0.00001153687,0.0002510641,0.0001618204,0.00003999794],"category_scores_gemma":[0.0006184772,0.0001263182,0.0002692468,0.0001284199,0.0002744248,0.000006080666,0.00005788719,0.000205662,1.514552e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002737738,"about_ca_system_score_gemma":0.0001167204,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002281785,"about_ca_topic_score_gemma":0.000002173925,"domain_scores_codex":[0.9983821,0.0001103805,0.0007011955,0.0001970143,0.0004172765,0.0001920446],"domain_scores_gemma":[0.9984869,0.00009352425,0.0008923655,0.0002564131,0.0001598224,0.0001110143],"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":[0.0003232662,0.000121307,0.002189476,0.0003037562,0.00008091173,0.000004006683,0.0000120824,0.000197921,0.9958288,4.031741e-7,0.0001801656,0.0007578744],"study_design_scores_gemma":[0.0007010326,0.0001167462,0.0009165137,0.0005809712,0.0002763002,0.00004906047,0.00003409688,0.0001681824,0.9968742,0.00005282695,0.0001076491,0.0001224344],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978031,0.001095431,0.0006196582,0.0002323528,0.00002045448,0.0001707533,0.00001402779,0.000001998012,0.00004223314],"genre_scores_gemma":[0.9983257,0.00001466983,0.001265545,0.00002069256,0.0002833051,0.000007561831,0.000002837513,0.00001746279,0.00006221092],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001272962,"threshold_uncertainty_score":0.5151109,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004301234941454062,"score_gpt":0.1994936725426577,"score_spread":0.1951924376012036,"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."}}