{"id":"W2750394734","doi":"10.1021/acs.jcim.7b00072","title":"Cheminformatic Analysis of Antimalarial Chemical Space Illuminates Therapeutic Mechanisms and Offers Strategies for Therapy Development","year":2017,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemical space; Space (punctuation); Biochemical engineering; Computer science; Intensive care medicine; Computational biology; Medicine; Drug discovery; Biology; Bioinformatics; Engineering","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":[0.001494057,0.001679295,0.001635151,0.005231044,0.001175617,0.004069614,0.001665902,0.001289161,0.006807815],"category_scores_gemma":[0.003246167,0.0005863259,0.002096724,0.00445715,0.001284174,0.003143238,0.001859382,0.002199051,0.002259237],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001681953,"about_ca_system_score_gemma":0.003933961,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003693204,"about_ca_topic_score_gemma":0.006203338,"domain_scores_codex":[0.9992353,0.0001804306,0.0000482836,0.00016523,0.0003018226,0.0000690129],"domain_scores_gemma":[0.9982026,0.0008847138,0.0002849956,0.0002879588,0.0002362802,0.000103442],"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":[0.0009193904,0.0004137663,0.01402778,0.003460665,0.0006564846,0.0008738649,0.0004588626,0.5000435,0.04351434,0.1650898,0.02706908,0.2434726],"study_design_scores_gemma":[0.00009895806,0.0002070802,0.003033371,0.0002519444,0.0003091657,0.0003483566,0.000332383,0.6717528,0.02684562,0.2146348,0.0820914,0.00009415892],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1065748,0.01844448,0.7838729,0.006326606,0.0003397962,0.0003526393,0.02259086,0.02536552,0.03613232],"genre_scores_gemma":[0.5107577,0.02033459,0.4377255,0.001069836,0.0002394483,0.0004260835,0.02484484,0.001824332,0.002777664],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006807815,"threshold_uncertainty_score":0.0227744,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04705047028132487,"score_gpt":0.3211823300740545,"score_spread":0.2741318597927296,"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."}}