{"id":"W2790118254","doi":"10.1371/journal.pone.0193623","title":"Design and synthesis of constrained bicyclic molecules as candidate inhibitors of influenza A neuraminidase","year":2018,"lang":"en","type":"article","venue":"PLoS ONE","topic":"Synthesis and Catalytic Reactions","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Javna Agencija za Raziskovalno Dejavnost RS; FP7 People: Marie-Curie Actions; European Commission","keywords":"Bicyclic molecule; Neuraminidase; Stereochemistry; Chemistry; Cyclopropanation; Active site; Side chain; Combinatorial chemistry; Enzyme; Biochemistry; Organic chemistry","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":[0.00009551487,0.0003223431,0.0003141066,0.0002349034,0.0001106893,0.0002535317,0.0004365605,0.0002612259,0.0012532],"category_scores_gemma":[0.0001279909,0.0001467319,0.0001602853,0.0002755036,0.0001162103,0.0001589064,0.0002619347,0.0003025514,0.0004962755],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002799114,"about_ca_system_score_gemma":0.0002233225,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006066539,"about_ca_topic_score_gemma":0.001503473,"domain_scores_codex":[0.9999363,0.00001030166,0.000006477655,0.00001254578,0.00001676095,0.00001751698],"domain_scores_gemma":[0.9999607,0.000003764031,0.000009548166,0.000003917554,0.000007155148,0.00001500883],"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":[0.0004272173,0.0001588828,0.000296745,0.000500546,0.00003649363,0.0003448822,0.00007783081,0.006070871,0.9545959,0.002111728,0.0004376349,0.03494126],"study_design_scores_gemma":[0.0003388723,0.005014653,0.001815189,0.00009201814,0.0001023921,0.0005511683,0.00007149921,0.01124317,0.9439258,0.0004178086,0.03634476,0.00008266961],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9640777,0.009382083,0.01423834,0.0001376782,0.00007527465,0.0005102544,0.0009640219,0.0001309692,0.01048375],"genre_scores_gemma":[0.9666216,0.005968614,0.02232247,0.0001218235,0.00001755058,0.0002111227,0.0008365064,0.00002044682,0.003879933],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0012532,"threshold_uncertainty_score":0.004192352,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03560547532726113,"score_gpt":0.2438071454503287,"score_spread":0.2082016701230676,"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."}}