{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001210584,0.0003232506,0.0004422414,0.0001825557,0.0001142117,0.0003417921,0.000375707,0.0001461706,0.0006226033],"category_scores_gemma":[0.0001652971,0.0001722671,0.0001695512,0.000157639,0.0001356543,0.0001397191,0.000138995,0.0003648355,0.0002322305],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003486632,"about_ca_system_score_gemma":0.000326251,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004827232,"about_ca_topic_score_gemma":0.001255422,"domain_scores_codex":[0.9999298,0.00000986687,0.000008712217,0.00001832194,0.0000201203,0.00001322003],"domain_scores_gemma":[0.9999244,0.000008123215,0.00002661397,0.000008342167,0.00001214383,0.00002036612],"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":[0.0002283603,0.0001199625,0.0003691288,0.0001277579,0.00002333369,0.0002241295,0.00002736847,0.004062789,0.9756635,0.0006008601,0.0001283153,0.01842447],"study_design_scores_gemma":[0.0003342564,0.002986202,0.001651677,0.00001135324,0.00008505116,0.0005872911,0.00003277351,0.008039411,0.9773119,0.0001499044,0.008787212,0.00002302977],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9726799,0.003900476,0.0169466,0.0001004558,0.00006913862,0.0005314377,0.0004511109,0.000212996,0.005107934],"genre_scores_gemma":[0.9710494,0.002522558,0.02416121,0.00007223192,0.00002190108,0.0001838525,0.0005982075,0.00003137814,0.001359323],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006226033,"threshold_uncertainty_score":0.002529681,"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."}}