{"id":"W4415916607","doi":"10.26434/chemrxiv-2025-8rjr0","title":"PepComLibGen: A Web Server for Generating Peptide Libraries for Computer-Aided De Novo Peptide Design and Combinatorial Lead Optimization","year":2025,"lang":"","type":"article","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":"Web server; Drug discovery; Amino acid; Peptide; Chemical space; Cyclic peptide; Resource (disambiguation); Peptide library","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":[0.001160648,0.002322922,0.001313837,0.00143988,0.000584745,0.001541406,0.002087063,0.0007685163,0.03054059],"category_scores_gemma":[0.001118249,0.0009596518,0.0007494768,0.001291028,0.0003292164,0.00110668,0.001246234,0.001850091,0.02884883],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005943973,"about_ca_system_score_gemma":0.001390455,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005726473,"about_ca_topic_score_gemma":0.0006232226,"domain_scores_codex":[0.9995481,0.00009418277,0.00004463763,0.00008549097,0.0001707047,0.00005670166],"domain_scores_gemma":[0.9996309,0.0001208683,0.00004676916,0.0000632151,0.000067381,0.00007089863],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.003710465,0.0009578957,0.002788267,0.003363635,0.000366027,0.001079547,0.0002593465,0.01362001,0.2227091,0.008880543,0.4436706,0.2985945],"study_design_scores_gemma":[0.002062127,0.0007323971,0.003969274,0.000234085,0.0001493676,0.001779974,0.00007692232,0.1099514,0.358966,0.008115925,0.5136859,0.0002766322],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.02660266,0.002902614,0.42576,0.0004008205,0.0003066886,0.00126284,0.08179705,0.4375412,0.02342604],"genre_scores_gemma":[0.07779456,0.003295495,0.5385212,0.0008093166,0.0001793511,0.003432128,0.3140647,0.03884478,0.02305853],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.03054059,"threshold_uncertainty_score":0.1021684,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01370765997583295,"score_gpt":0.2362650561816997,"score_spread":0.2225573962058667,"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."}}