{"id":"W4241468615","doi":"10.26434/chemrxiv-2021-2x1d1","title":"Computer-aided design, synthesis, and biological evaluation of [4.3.0] bicyclic prolyl oligopeptidase and fibroblast activation protein-α dual inhibitors","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Peptidase Inhibition and Analysis","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Canadian Institutes of Health Research; Natural Sciences and Engineering Research Council of Canada; McGill University","keywords":"Oligopeptidase; Bicyclic molecule; Docking (animal); Chemistry; Fibroblast activation protein, alpha; Biochemistry; Covalent bond; Enzyme; Biology; Stereochemistry; Cancer; Medicine","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003658283,0.0005441357,0.0006315596,0.0002243616,0.0001703254,0.0004484474,0.0004841893,0.0002562831,0.001853899],"category_scores_gemma":[0.0002837981,0.0002273612,0.0002989056,0.000335275,0.0001402912,0.0001548856,0.0002206421,0.0003694926,0.0005354653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000482446,"about_ca_system_score_gemma":0.0008711531,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001565594,"about_ca_topic_score_gemma":0.003037282,"domain_scores_codex":[0.9998584,0.00002507505,0.000009607113,0.00002747788,0.00004867453,0.00003072743],"domain_scores_gemma":[0.9999398,0.00001471612,0.00001544394,0.000005684629,0.0000147361,0.000009483716],"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":[0.0009557952,0.0003625134,0.001070755,0.001346291,0.0001327415,0.0004701066,0.0001318304,0.2983185,0.6040196,0.008802738,0.002114058,0.08227505],"study_design_scores_gemma":[0.0006325205,0.002857258,0.0009243405,0.00004576841,0.0001387481,0.0002167203,0.0000725374,0.3599119,0.6065724,0.0008935439,0.02764848,0.00008577764],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8837506,0.004667535,0.092397,0.0002379722,0.00007598262,0.0005714885,0.001820277,0.001104495,0.01537479],"genre_scores_gemma":[0.8176905,0.003221047,0.1716469,0.00008818385,0.000009721279,0.0004394865,0.001572358,0.0001443863,0.005187358],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001853899,"threshold_uncertainty_score":0.006201982,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.066799644655051,"score_gpt":0.2963907693680614,"score_spread":0.2295911247130104,"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."}}