{"id":"W2126694414","doi":"10.1371/journal.pone.0064547","title":"Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay","year":2013,"lang":"en","type":"article","venue":"PLoS ONE","topic":"Mosquito-borne diseases and control","field":"Medicine","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ontario Institute for Cancer Research","funders":"Ministero dello Sviluppo Economico; Ontario Ministry of Economic Development and Innovation; U.S. Department of Defense","keywords":"Aedes aegypti; Bioassay; Chikungunya; Dengue fever; Virtual screening; Aedes; Docking (animal); Biology; Dengue virus; Computational biology; Drug discovery; Virology; Bioinformatics; Veterinary medicine; Medicine; Ecology","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":[0.0004467777,0.001104809,0.001160939,0.0008569706,0.0002252535,0.0004388731,0.0003334475,0.0001929479,0.00309534],"category_scores_gemma":[0.0004776997,0.0002014247,0.0004594348,0.0008973022,0.0002040679,0.0003214978,0.0002678845,0.0004336435,0.0007169248],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003166382,"about_ca_system_score_gemma":0.000457084,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008443913,"about_ca_topic_score_gemma":0.002231212,"domain_scores_codex":[0.9998171,0.00003418923,0.00001706145,0.00003574209,0.00006860568,0.00002730726],"domain_scores_gemma":[0.9998692,0.0000376065,0.00002147147,0.00001407587,0.00004162569,0.00001601335],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001090155,0.0005161408,0.002811305,0.001016019,0.0001180265,0.0004997918,0.000077189,0.03734596,0.8770735,0.00138283,0.001094425,0.07697459],"study_design_scores_gemma":[0.001092038,0.01545493,0.01311928,0.0001304693,0.0008251373,0.001200086,0.0001771481,0.05567318,0.8912734,0.00160848,0.01928791,0.0001580272],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9136692,0.01072366,0.05353507,0.0003255699,0.00009112812,0.001692021,0.0100978,0.0009850396,0.008880563],"genre_scores_gemma":[0.9194506,0.009172592,0.05968686,0.0001611016,0.00002065059,0.0004917342,0.007260201,0.00006791645,0.003688317],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00309534,"threshold_uncertainty_score":0.01035494,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03848412897659143,"score_gpt":0.2381775072362886,"score_spread":0.1996933782596972,"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."}}