{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002792634,0.0005149986,0.0006726534,0.000225264,0.0001579505,0.0003072596,0.0005151518,0.0002822269,0.0009121299],"category_scores_gemma":[0.0002895493,0.0002291791,0.0002415755,0.000241413,0.0001575175,0.0002480827,0.0002028475,0.0005222818,0.0003445802],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005337691,"about_ca_system_score_gemma":0.0003891981,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00213495,"about_ca_topic_score_gemma":0.004129618,"domain_scores_codex":[0.9998543,0.00002845038,0.000008728749,0.00002632782,0.00005149047,0.00003069175],"domain_scores_gemma":[0.9999177,0.00001541167,0.00001880788,0.000007678856,0.00002687353,0.00001355122],"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":[0.0002166565,0.0001467033,0.000463335,0.0002624265,0.00003075957,0.0001625521,0.00005091234,0.004177542,0.9794688,0.0003458924,0.000654712,0.01401974],"study_design_scores_gemma":[0.0001547356,0.001071216,0.001588278,0.00002895989,0.000100928,0.0003938971,0.00003348071,0.01326097,0.9717985,0.0001036761,0.01142928,0.0000361874],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9502044,0.01872888,0.02089644,0.0004729593,0.00008167847,0.0004431096,0.001192444,0.000546505,0.007433669],"genre_scores_gemma":[0.9548618,0.0113755,0.02754313,0.0002863114,0.00003575483,0.0002017867,0.001606081,0.00006973249,0.004019963],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00213495,"threshold_uncertainty_score":0.004245102,"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."}}