{"id":"W4306659508","doi":"10.3390/metabo12100982","title":"Cheminformatics Bioprospection of Broad Spectrum Plant Secondary Metabolites Targeting the Spike Proteins of Omicron Variant and Wild-Type SARS-CoV-2","year":2022,"lang":"en","type":"article","venue":"Metabolites","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"Medical Research Council; Center for High Performance Computing; South African Medical Research Council; National Research Foundation; Durban University of Technology","keywords":"Chemistry; Stereochemistry; Crystallography; Molecular biology; Biology","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001739415,0.0002029645,0.0004314601,0.0002093709,0.0002450047,0.00009199986,0.0007181703,0.00003345833,0.00002764494],"category_scores_gemma":[0.0002000295,0.0001590457,0.0001102021,0.0008901377,0.0001308801,0.0005069759,0.0008421839,0.0002827071,0.000001844373],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003577377,"about_ca_system_score_gemma":0.0001862326,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001813065,"about_ca_topic_score_gemma":0.000003567045,"domain_scores_codex":[0.9980412,0.0002049859,0.0006667873,0.0003110165,0.0004986385,0.0002773716],"domain_scores_gemma":[0.9985562,0.0003160182,0.0005256964,0.0004635541,0.0001050885,0.00003347225],"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":[0.00008156185,0.0002307938,0.001223883,0.000277898,0.0002102676,0.000006346211,0.006304852,0.002264231,0.7837322,0.1924796,0.0003871141,0.01280126],"study_design_scores_gemma":[0.0003844684,0.0001072201,0.006285072,0.00001416248,0.00005031368,0.0000875071,0.0002951758,0.0483964,0.9096167,0.02001307,0.01452778,0.0002221113],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9552086,0.007217693,0.03480244,0.0005519707,0.000643122,0.0006465723,0.0001918148,0.00007455429,0.000663219],"genre_scores_gemma":[0.8991052,0.0001068931,0.1003603,0.0001873324,0.00009019556,0.00003936859,0.00003467881,0.00001778893,0.00005818187],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1724666,"threshold_uncertainty_score":0.6485697,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01545793922230745,"score_gpt":0.2528288086138225,"score_spread":0.2373708693915151,"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."}}