{"id":"W4295008000","doi":"10.3390/polym14173690","title":"Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein","year":2022,"lang":"en","type":"article","venue":"Polymers","topic":"biodegradable polymer synthesis and properties","field":"Materials Science","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Canola; Docking (animal); Chemistry; Engineering; Biochemical engineering; Materials science; Food science; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001023676,0.000162416,0.000310629,0.000124807,0.0005334234,0.0001679692,0.0002855531,0.00002368787,0.0003284941],"category_scores_gemma":[0.00008297232,0.0001161568,0.00003372382,0.0002903482,0.00008648957,0.0002455685,0.0002924486,0.00005666203,8.741133e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003497918,"about_ca_system_score_gemma":0.0001203584,"about_ca_topic_candidate":true,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01649656,"about_ca_topic_score_gemma":0.00004270512,"domain_scores_codex":[0.9978627,0.0007013761,0.000531895,0.0002725297,0.0003665593,0.0002649347],"domain_scores_gemma":[0.9990816,0.0001579757,0.0002869597,0.0003803156,0.00003566054,0.00005745169],"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":[0.00005260254,0.00009330707,0.00008391329,0.00002593961,0.00002682057,0.00005123515,0.005244866,0.0001602817,0.9806171,0.00007940064,0.000007726898,0.01355682],"study_design_scores_gemma":[0.0002232841,0.0003143968,0.00006513964,0.00002944269,0.00005434541,0.0001507837,0.02384525,0.0001062175,0.9750186,0.00001600653,0.00002811025,0.000148417],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9943774,0.003180921,0.00109044,0.0001946827,0.0001156339,0.0009077217,0.00003896744,0.00002281868,0.00007146537],"genre_scores_gemma":[0.998458,0.000001555604,0.001065871,0.00009808248,0.00001382198,0.0002926202,9.427268e-7,0.00002293926,0.00004615134],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01860039,"threshold_uncertainty_score":0.9900526,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06270687673542462,"score_gpt":0.2921699008679316,"score_spread":0.229463024132507,"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."}}