{"id":"W3168986365","doi":"10.31788/rjc.2021.1426063","title":"MOLECULAR DOCKING ANALYSIS OF Azadirachta indica CONSTITUENTS AS INHIBITORS OF AFLATOXIN POLYKETIDE SYNTHASE (APKS)","year":2021,"lang":"en","type":"article","venue":"RASAYAN Journal of Chemistry","topic":"Essential Oils and Antimicrobial Activity","field":"Agricultural and Biological Sciences","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"123 Certification (Canada)","funders":"Institute on the Environment, University of Minnesota; Ministry of Education, India","keywords":"Aflatoxin; Azadirachta; Docking (animal); Chemistry; Polyketide synthase; Enzyme; Stereochemistry; Biochemistry; Polyketide; Biology; Food science; Botany; Medicine; Biosynthesis","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":[0.000160966,0.0008101669,0.0006809407,0.0002606006,0.0002237525,0.0002846096,0.0003777106,0.0002394644,0.001675053],"category_scores_gemma":[0.0002217367,0.0001527485,0.0006703869,0.0002676637,0.00008889221,0.0002379529,0.0002481066,0.0003315915,0.0002805146],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002462484,"about_ca_system_score_gemma":0.0002921645,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001915584,"about_ca_topic_score_gemma":0.00232076,"domain_scores_codex":[0.9999154,0.00002087884,0.000004701421,0.00001510749,0.00002837484,0.0000156066],"domain_scores_gemma":[0.9999633,0.00001132628,0.000008253953,0.000003133561,0.000008722302,0.00000528329],"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":[0.002413705,0.0007960525,0.01244376,0.001544792,0.0008231941,0.0008297751,0.0001261589,0.4648955,0.4386485,0.00300407,0.002952831,0.07152167],"study_design_scores_gemma":[0.0002365749,0.001757309,0.008353818,0.00004219925,0.0004285286,0.0003370212,0.00008438598,0.8366513,0.1456346,0.0005897885,0.005814395,0.00007010577],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9714519,0.004727282,0.01737797,0.0002517775,0.00005602869,0.00005702881,0.0007025988,0.0005234847,0.004851808],"genre_scores_gemma":[0.9804947,0.002662625,0.01399089,0.00004635673,0.000007239569,0.00005793293,0.0009879834,0.0000362819,0.001715868],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001915584,"threshold_uncertainty_score":0.005603552,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005893157466819771,"score_gpt":0.2165252519764483,"score_spread":0.2106320945096285,"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."}}