{"id":"W2575481974","doi":"10.1021/acs.jmedchem.6b01115","title":"Binding and Proton Blockage by Amantadine Variants of the Influenza M2<sub>WT</sub> and M2<sub>S31N</sub> Explained","year":2017,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"National Institute of General Medical Sciences; National Institute of Allergy and Infectious Diseases; Grand Challenges Canada","keywords":"Chemistry; Isothermal titration calorimetry; Proton; Conductance; Crystallography; Molecular dynamics; Biophysics; Allosteric regulation; Ligand (biochemistry); Stereochemistry; Computational chemistry; Biochemistry; Receptor","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":[0.0001433409,0.0002114416,0.0002269144,0.00007919912,0.0001178423,0.0001430199,0.0002497887,0.0004103266,0.001278919],"category_scores_gemma":[0.0002336156,0.0001247951,0.000190774,0.0001071147,0.0001700114,0.0001821544,0.0001158786,0.0004349772,0.0002937857],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003496457,"about_ca_system_score_gemma":0.0001344068,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002563364,"about_ca_topic_score_gemma":0.001897683,"domain_scores_codex":[0.9998248,0.00003431919,0.0000175258,0.00002575254,0.00004445216,0.00005319943],"domain_scores_gemma":[0.9998845,0.00003392209,0.00002742467,0.00001225866,0.00001463624,0.00002725805],"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":[0.0009194122,0.0001468003,0.000547274,0.0000296243,0.00002234514,0.00008466966,0.00003063746,0.0004901622,0.9964792,0.0001319214,0.0001956648,0.0009223201],"study_design_scores_gemma":[0.00007278184,0.002630427,0.01479806,0.000007969737,0.0000254426,0.0003964406,0.00007349665,0.007101976,0.9734163,0.00009173589,0.001369877,0.00001544827],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989417,0.0001832404,0.0001210183,0.00002923865,0.00001394385,0.000005646256,0.0001713739,0.000009107371,0.000524829],"genre_scores_gemma":[0.9984875,0.0001488917,0.0002750462,0.00004977933,0.000006031131,0.00001351875,0.0003819188,0.000006932349,0.0006303792],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002563364,"threshold_uncertainty_score":0.005096853,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01253296170161056,"score_gpt":0.2780306297539558,"score_spread":0.2654976680523453,"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."}}