{"id":"W1982438076","doi":"10.1371/journal.pone.0012063","title":"A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways","year":2010,"lang":"en","type":"article","venue":"PLoS ONE","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Bill and Melinda Gates Foundation","keywords":"In silico; Computational biology; Drug; Drug reaction; Docking (animal); Virtual screening; Drug discovery; Biological pathway; Bioinformatics; SAFER; Computer science; Pharmacology; Biology; Medicine; Genetics","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":[0.001126563,0.0009761094,0.001185078,0.006487913,0.0006390102,0.001104172,0.001254345,0.001312956,0.002303663],"category_scores_gemma":[0.006320468,0.0005333503,0.001806996,0.003680091,0.0004759795,0.0009007105,0.001179434,0.0007541551,0.0003972394],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001168906,"about_ca_system_score_gemma":0.002233549,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00656198,"about_ca_topic_score_gemma":0.008677708,"domain_scores_codex":[0.9991515,0.0002712423,0.00007232008,0.0002031616,0.0002527061,0.00004909206],"domain_scores_gemma":[0.9973948,0.001583791,0.0004194471,0.0002231649,0.000307288,0.00007157608],"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":[0.0008518724,0.0008567076,0.04451888,0.001146817,0.0007982797,0.0009401824,0.0002022656,0.5837581,0.009989318,0.01545675,0.00530297,0.3361779],"study_design_scores_gemma":[0.0000746915,0.0001400849,0.005179335,0.00002589732,0.0001246266,0.0003074302,0.00003473832,0.9770201,0.001758737,0.01307297,0.002235309,0.0000260019],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.189752,0.003149777,0.7893441,0.001500454,0.00007257312,0.0009418171,0.006762191,0.003449826,0.005027319],"genre_scores_gemma":[0.5584299,0.001210806,0.4322061,0.0002372056,0.00005556742,0.0006109339,0.006058895,0.0000726037,0.001117982],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00656198,"threshold_uncertainty_score":0.01304758,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1625552502106172,"score_gpt":0.2916872027141694,"score_spread":0.1291319525035522,"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."}}