{"id":"W4313641181","doi":"10.26434/chemrxiv-2023-x3pbc","title":"Dock-able linear and homodetic di, tri, tetra and pentapeptide library from canonical amino acids: SARS-CoV-2 Mpro as a case study","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Pentapeptide repeat; In silico; Peptide; Tetrapeptide; Computational biology; Drug discovery; Chemical space; Combinatorial chemistry; Cyclic peptide; Peptide library; Chemistry; Biology; Computer science; Peptide sequence; Bioinformatics; Biochemistry","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":[0.0003038823,0.0006488177,0.0008998896,0.0005161443,0.0003066322,0.000698104,0.0004233565,0.0005456372,0.002738873],"category_scores_gemma":[0.0004933496,0.0001811122,0.0005228843,0.001004508,0.0001953904,0.0003623534,0.000438128,0.0007194634,0.001298722],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000261191,"about_ca_system_score_gemma":0.0004436558,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001478562,"about_ca_topic_score_gemma":0.002342656,"domain_scores_codex":[0.9997818,0.00003585377,0.00001677428,0.00004741913,0.00007854279,0.00003964417],"domain_scores_gemma":[0.9998417,0.00004046944,0.00001456186,0.00002638097,0.00003494624,0.00004192313],"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":[0.003858101,0.001841272,0.008845618,0.002387163,0.0004030979,0.003288623,0.0002462681,0.2257136,0.6137422,0.00473584,0.02743674,0.1075016],"study_design_scores_gemma":[0.0005296897,0.003521175,0.00996772,0.00009373987,0.0001954752,0.002479214,0.0003139942,0.382661,0.536035,0.002825729,0.06121098,0.0001662561],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9383574,0.002350038,0.02226233,0.0002980353,0.00006027587,0.000164602,0.02738381,0.002277332,0.006846171],"genre_scores_gemma":[0.7638754,0.00330102,0.1016207,0.0003589389,0.0000245439,0.0003484786,0.1202266,0.0007185,0.009525771],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002738873,"threshold_uncertainty_score":0.009162426,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03019232911946842,"score_gpt":0.2870089946999683,"score_spread":0.2568166655804999,"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."}}