{"id":"W3190024035","doi":"10.1016/j.bioorg.2021.105240","title":"Divergent synthesis and elaboration of structure activity relationship for quinoline derivatives as highly selective NTPDase inhibitor","year":2021,"lang":"en","type":"article","venue":"Bioorganic Chemistry","topic":"Adenosine and Purinergic Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada; Higher Education Commission, Pakistan; Crohn's and Colitis Canada; Deutscher Akademischer Austauschdienst","keywords":"Quinoline; Chemistry; IC50; Nucleoside; Stereochemistry; Docking (animal); Lead compound; Derivative (finance); Selectivity; Active site; Combinatorial chemistry; Phosphonate; Enzyme; In vitro; Biochemistry; Organic chemistry","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":[0.0002770765,0.0003108493,0.0002416455,0.0002559459,0.000214418,0.0003087667,0.0005672473,0.000325118,0.001244125],"category_scores_gemma":[0.0002193149,0.0001452196,0.0001971754,0.0002638421,0.0002059919,0.0004046145,0.0003147736,0.0005782984,0.0003598771],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003546464,"about_ca_system_score_gemma":0.0003379073,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004982162,"about_ca_topic_score_gemma":0.0008730132,"domain_scores_codex":[0.9999166,0.0000150778,0.000009060579,0.00002234791,0.00001647055,0.00002054866],"domain_scores_gemma":[0.9999341,0.00001121557,0.00001388406,0.00001106018,0.0000172579,0.00001248444],"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":[0.0001839427,0.0001345997,0.0001925801,0.0002334223,0.00001948224,0.0003862166,0.0001317664,0.001318235,0.9726159,0.005960602,0.0002999572,0.01852341],"study_design_scores_gemma":[0.00005478184,0.001009134,0.0005970348,0.00002280234,0.00004469663,0.0005296529,0.00003707662,0.002442928,0.9740175,0.0009187641,0.02029829,0.00002723852],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8663952,0.02417508,0.08772935,0.0007760499,0.000195333,0.0004161209,0.0006763911,0.0002738531,0.01936267],"genre_scores_gemma":[0.9703038,0.007639307,0.0170747,0.000106096,0.00002681168,0.00008143393,0.0003580994,0.00002778826,0.004381864],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001244125,"threshold_uncertainty_score":0.004162014,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01001151940335036,"score_gpt":0.2403117955783108,"score_spread":0.2303002761749604,"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."}}