{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004176666,0.0008534945,0.001021128,0.0007398877,0.0006649893,0.0008648591,0.000763453,0.0007147395,0.004648557],"category_scores_gemma":[0.0004052682,0.0003508439,0.001242928,0.0007401659,0.000191407,0.0005550065,0.0004081787,0.0006912308,0.0007409447],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006950261,"about_ca_system_score_gemma":0.00114083,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005406274,"about_ca_topic_score_gemma":0.005837481,"domain_scores_codex":[0.9998332,0.00002251358,0.000007977215,0.00002897258,0.00007368631,0.00003358709],"domain_scores_gemma":[0.9998776,0.00003313009,0.00001808252,0.00001101034,0.00004519493,0.00001493764],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001270472,0.001064856,0.01424891,0.001779587,0.0006106758,0.001358036,0.0001822765,0.70311,0.193291,0.01127859,0.01043516,0.06137044],"study_design_scores_gemma":[0.0001271582,0.0004572532,0.003337568,0.00003789692,0.0001294274,0.0001415591,0.0001336387,0.9518895,0.03652407,0.001945395,0.005234875,0.00004166865],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9074738,0.00325091,0.05427653,0.001028933,0.0001718185,0.00020978,0.006827451,0.001769537,0.02499122],"genre_scores_gemma":[0.9377301,0.002293753,0.04702995,0.0002570913,0.00003085412,0.0003202868,0.008179685,0.0001562,0.004002126],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005406274,"threshold_uncertainty_score":0.01555103,"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."}}