{"id":"W2000546717","doi":"10.1021/ml500002n","title":"Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1","year":2014,"lang":"en","type":"article","venue":"ACS Medicinal Chemistry Letters","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":180,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Potency; Integrase; Substituent; Human immunodeficiency virus (HIV); Quinoline; Integrase inhibitor; Pharmacology; Chemistry; Virology; Medicine; Stereochemistry; Computational biology; Biology; Biochemistry; In vitro; Antiretroviral therapy; Viral load","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":[0.0003325342,0.000400803,0.0005045011,0.000421272,0.0001892286,0.0005843881,0.0003946678,0.0003559771,0.001640746],"category_scores_gemma":[0.0003207952,0.0001783085,0.0001964801,0.0003084657,0.0001843295,0.0001888272,0.0002168459,0.000902383,0.0006069879],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004568521,"about_ca_system_score_gemma":0.0005725768,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001054177,"about_ca_topic_score_gemma":0.004834475,"domain_scores_codex":[0.999869,0.0000321983,0.000006872446,0.00001838152,0.0000495088,0.00002401487],"domain_scores_gemma":[0.9999079,0.00001081176,0.00001433081,0.000006480449,0.00002483362,0.00003578156],"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":[0.001125695,0.001391073,0.002376149,0.0004205973,0.00007290868,0.0008763463,0.0001489208,0.00222676,0.8841425,0.003119332,0.004539538,0.09956014],"study_design_scores_gemma":[0.001719678,0.0177184,0.01164413,0.0001058042,0.000227478,0.003621789,0.00009019124,0.007172414,0.8888905,0.0009218678,0.06782272,0.00006501921],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.930699,0.01839472,0.01192867,0.0017445,0.0002258483,0.001291239,0.003679411,0.0006315421,0.031405],"genre_scores_gemma":[0.9652564,0.006952397,0.01105232,0.0005736923,0.00004299181,0.0002075314,0.00368158,0.00003981488,0.01219324],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001640746,"threshold_uncertainty_score":0.005488813,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006403068426088089,"score_gpt":0.2256575334010468,"score_spread":0.2192544649749587,"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."}}