{"id":"W4283271443","doi":"10.3390/molecules27133991","title":"Computational Prediction and Experimental Validation of the Unique Molecular Mode of Action of Scoulerine","year":2022,"lang":"en","type":"article","venue":"Molecules","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Tubulin; Microtubule; Docking (animal); Protein Data Bank (RCSB PDB); Mode of action; Colchicine; Homology modeling; Biophysics; Microtubule nucleation; In silico; Binding site; Molecular model; Chemistry; Microtubule polymerization; Computational biology; Biology; Stereochemistry; Biochemistry; Centrosome; Cell biology; Cell; Genetics; Enzyme","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":[0.0007152219,0.000841776,0.001155147,0.0006318435,0.0006055338,0.0008194599,0.001302066,0.0008569962,0.002825438],"category_scores_gemma":[0.001668648,0.0004026472,0.0008027343,0.0006718135,0.0006128259,0.0004493021,0.0003559955,0.0007586346,0.0002860451],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001147088,"about_ca_system_score_gemma":0.001960995,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009431005,"about_ca_topic_score_gemma":0.01136742,"domain_scores_codex":[0.9997622,0.00007938239,0.00001228073,0.00004327081,0.00005720115,0.00004557647],"domain_scores_gemma":[0.9988651,0.0007834119,0.00008935052,0.00007271209,0.0001391986,0.00005023892],"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":[0.000317585,0.0002086667,0.003067475,0.0001995891,0.00007795571,0.0001778668,0.00002683193,0.9844016,0.003122471,0.00240946,0.0008241789,0.005166355],"study_design_scores_gemma":[0.00009588991,0.0001396821,0.0004335815,0.00000897515,0.00003283903,0.00002553193,0.0000255726,0.995244,0.002802959,0.00073828,0.0004453632,0.000007369272],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9822056,0.0005038519,0.008097703,0.0003874855,0.00003289217,0.00007390215,0.00137357,0.0004090716,0.006916009],"genre_scores_gemma":[0.9787785,0.0003609538,0.01777645,0.000101878,0.000009934966,0.0001552515,0.001953258,0.00004903307,0.0008146703],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009431005,"threshold_uncertainty_score":0.01875222,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0171164263835541,"score_gpt":0.3062942269002296,"score_spread":0.2891778005166755,"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."}}