{"id":"W6976297361","doi":"10.60692/vjn21-dzb56","title":"Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds","year":2023,"lang":"en","type":"article","venue":"Greater South Information System","topic":"Biological Activity of Diterpenoids and Biflavonoids","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval","funders":"","keywords":"Druggability; Drug; Transmission (telecommunications); Human health; Drug development; Virus","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":[0.000455197,0.001054692,0.001553718,0.0009749324,0.0006572098,0.0008742457,0.001263739,0.001375383,0.004135684],"category_scores_gemma":[0.001067419,0.0005368978,0.001305591,0.0007214837,0.0003969341,0.0006353345,0.0006976035,0.0008962388,0.0003560406],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007448902,"about_ca_system_score_gemma":0.001947204,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008675314,"about_ca_topic_score_gemma":0.01109306,"domain_scores_codex":[0.9998515,0.00005306333,0.000007933872,0.00002174765,0.00003083342,0.00003481784],"domain_scores_gemma":[0.9996766,0.0001866246,0.00002745329,0.00001539159,0.00006057951,0.0000334646],"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":[0.0001395522,0.0001215857,0.001092496,0.0002265093,0.0001062855,0.0001933794,0.00003054136,0.9855329,0.00112383,0.003137737,0.0008381635,0.007456893],"study_design_scores_gemma":[0.00006500315,0.00008845007,0.0001515557,0.00001518838,0.00004383049,0.00002686801,0.00003393994,0.9969799,0.0003939324,0.001164089,0.001029481,0.000007741516],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6769922,0.01069127,0.2531468,0.003400187,0.0005122572,0.0007724019,0.00277704,0.001394197,0.05031353],"genre_scores_gemma":[0.8823392,0.002825918,0.1057547,0.0006066984,0.00006169466,0.001148705,0.001408224,0.0001380315,0.005716813],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008675314,"threshold_uncertainty_score":0.01724964,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02173155003792251,"score_gpt":0.2306122469253221,"score_spread":0.2088806968873996,"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."}}