{"id":"W3165302111","doi":"10.21203/rs.3.rs-500519/v1","title":"Computational Prediction and Experimental Validation of the Unique Molecular Mode of Action of Scoulerine","year":2021,"lang":"en","type":"preprint","venue":"Research Square","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Tubulin; Microtubule; Protein Data Bank (RCSB PDB); Docking (animal); Mode of action; Homology modeling; Colchicine; In silico; Biophysics; Microtubule nucleation; Molecular model; Computational biology; Binding site; Chemistry; Biology; Stereochemistry; Biochemistry; Cell biology; Centrosome; Cell; Genetics; Enzyme; Gene","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004537159,0.0003965911,0.0005212929,0.0003620617,0.0003320967,0.000703195,0.0006294421,0.0004336815,0.004160248],"category_scores_gemma":[0.001195713,0.0001536063,0.0004800221,0.000263779,0.0003653155,0.0003789846,0.0002914506,0.0006756512,0.0003788002],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006103838,"about_ca_system_score_gemma":0.0007456178,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002573097,"about_ca_topic_score_gemma":0.003144,"domain_scores_codex":[0.9998634,0.00003732519,0.000006404249,0.00003527568,0.00003898708,0.00001852467],"domain_scores_gemma":[0.99953,0.0002801762,0.00007103223,0.00004189827,0.00005388558,0.00002307401],"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":[0.004106149,0.0009959526,0.01100945,0.001397205,0.0003681135,0.001079418,0.0001434878,0.6125238,0.2388191,0.02697135,0.004134129,0.09845192],"study_design_scores_gemma":[0.0004412089,0.00128974,0.001696373,0.00003198601,0.0001535879,0.0002290285,0.00008298866,0.8281696,0.1608015,0.003563958,0.003504888,0.00003509949],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.9745939,0.001722995,0.01363053,0.0003928909,0.0000471338,0.00006477276,0.0008094234,0.0002139724,0.008524388],"genre_scores_gemma":[0.9903368,0.0005108316,0.00755407,0.00004182669,0.000006389317,0.00002859405,0.0004957944,0.00001603331,0.001009744],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.004160248,"threshold_uncertainty_score":0.01391745,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07557001188221174,"score_gpt":0.4488341663250297,"score_spread":0.373264154442818,"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."}}