{"id":"W2313953763","doi":"10.1021/cb400075f","title":"Novel Inhibitor Binding Site Discovery on HIV-1 Capsid N-Terminal Domain by NMR and X-ray Crystallography","year":2013,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"HIV Research and Treatment","field":"Immunology and Microbiology","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Capsid; Cypa; Cyclophilin A; Binding site; Heteronuclear single quantum coherence spectroscopy; Drug discovery; Binding domain; Chemistry; Biophysics; Plasma protein binding; Biology; Stereochemistry; Nuclear magnetic resonance spectroscopy; Biochemistry; Molecular biology","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00009677061,0.000253965,0.000326841,0.0001193803,0.0001300657,0.00003407446,0.0001720311,0.000409878,0.0002619162],"category_scores_gemma":[0.00006006464,0.0001846051,0.00008674781,0.0001087037,0.0006867676,0.0001117261,0.0001735266,0.0003780584,0.001609097],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004226097,"about_ca_system_score_gemma":0.00002252754,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000108961,"about_ca_topic_score_gemma":0.000003405951,"domain_scores_codex":[0.998463,0.0000987889,0.0002410915,0.0005106541,0.00003344099,0.0006530144],"domain_scores_gemma":[0.9992926,0.0002887449,0.00006650291,0.0002359832,0.00002964623,0.00008659583],"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":[0.0001319297,0.000278096,0.006259821,0.000009294366,0.0001479658,0.000008597565,0.00006244058,4.00304e-8,0.973759,0.0001421332,0.01774557,0.001455118],"study_design_scores_gemma":[0.005396917,0.001165523,0.002775786,0.00005029581,0.00004222135,0.000203296,0.0001387189,7.154196e-7,0.8984861,0.0003992138,0.09078742,0.0005538446],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9963477,0.0009380217,0.00007173119,0.0007823029,0.0001060009,0.0003174192,0.0009255486,0.00004477811,0.0004664938],"genre_scores_gemma":[0.9956527,0.000102534,0.0002109555,0.0002716836,0.00005127269,0.0001137104,0.002675976,0.0000160527,0.000905097],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07527294,"threshold_uncertainty_score":0.9991683,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007603431664767216,"score_gpt":0.2295113445674817,"score_spread":0.2219079129027144,"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."}}