{"id":"W2519670684","doi":"10.1021/acscentsci.6b00086","title":"Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles","year":2016,"lang":"en","type":"article","venue":"ACS Central Science","topic":"Malaria Research and Control","field":"Medicine","cited_by":105,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Division of Chemistry; Medicines for Malaria Venture; Universiteit Maastricht; National Health and Medical Research Council; University of Edinburgh; University of Southampton; Medical Research Council; National Science Foundation; Wellcome; European Molecular Biology Laboratory; Australian Research Council; Wellcome Trust","keywords":"Drug discovery; Malaria; Gametocyte; Phenotypic screening; Computational biology; Open source; Drug; Potency; Drug development; Combinatorial chemistry; Computer science; Biology; Chemistry; Pharmacology; Data science; Biochemistry; In vitro; Plasmodium falciparum; Phenotype; Software; Immunology; Programming language","routes":{"ca_aff":true,"ca_fund":false,"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":[0.001119096,0.000545306,0.0003759744,0.0007434889,0.0003475444,0.001249639,0.0006664641,0.0006150259,0.006239047],"category_scores_gemma":[0.0009451408,0.0001862091,0.0003792103,0.0005615753,0.0005720009,0.001370036,0.001304943,0.001187305,0.001306216],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005278365,"about_ca_system_score_gemma":0.000721383,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004148279,"about_ca_topic_score_gemma":0.0007771119,"domain_scores_codex":[0.9994655,0.0001130009,0.00001913925,0.00007852932,0.0002257777,0.00009794995],"domain_scores_gemma":[0.9996524,0.00006401106,0.00006517746,0.00006543318,0.00007870087,0.0000743861],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001883919,0.0009490664,0.001318778,0.001043607,0.00008694537,0.002088152,0.0003733105,0.002595672,0.7058344,0.03736993,0.009339516,0.2371167],"study_design_scores_gemma":[0.0008572724,0.004966052,0.003830225,0.000228033,0.0001542972,0.001945859,0.0002672954,0.007917507,0.7677118,0.01327891,0.1987172,0.0001257044],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7196387,0.02747054,0.1038837,0.006962841,0.001064016,0.001098313,0.003389103,0.002608109,0.1338847],"genre_scores_gemma":[0.9076183,0.0172153,0.03970334,0.0007985368,0.0002986325,0.0002660161,0.002317201,0.0002054996,0.03157721],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006239047,"threshold_uncertainty_score":0.0208717,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01480615530713893,"score_gpt":0.2668683467542335,"score_spread":0.2520621914470946,"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."}}