{"id":"W2066288117","doi":"10.1016/j.bmcl.2013.03.073","title":"Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 1: Addressing configurational instability through scaffold modification","year":2013,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":18,"is_retracted":false,"has_abstract":false,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Chemistry; Diazepine; Capsid; Scaffold; Stereochemistry; Series (stratigraphy); Human immunodeficiency virus (HIV); Combinatorial chemistry; Virology; Organic chemistry; Biochemistry; Ring (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":[0.0001973498,0.0005689944,0.0003828832,0.0002930025,0.0001726912,0.0003305161,0.0004682738,0.0002332608,0.001282629],"category_scores_gemma":[0.0001698177,0.0001664092,0.0001752005,0.0002367903,0.0001667083,0.000210496,0.0001986532,0.0004029513,0.0004367014],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000435424,"about_ca_system_score_gemma":0.0004988641,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008533307,"about_ca_topic_score_gemma":0.004723908,"domain_scores_codex":[0.9998822,0.00002007277,0.00001092464,0.00002533385,0.00003079987,0.00003066277],"domain_scores_gemma":[0.9999293,0.000009547174,0.00002334662,0.000006223506,0.00001409657,0.00001751582],"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":[0.000397507,0.0003008817,0.0003319106,0.000171699,0.00001969821,0.0002728556,0.00006261766,0.003117815,0.9796524,0.000668837,0.0003060378,0.01469763],"study_design_scores_gemma":[0.0001786319,0.002710108,0.001523128,0.00002316547,0.00005858999,0.0003521644,0.00002754212,0.002931842,0.9816613,0.0001025402,0.01040152,0.00002950927],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794719,0.004272534,0.007453475,0.0001562766,0.00007442337,0.0002742264,0.0007134498,0.000230163,0.007353574],"genre_scores_gemma":[0.988215,0.002239477,0.006027333,0.00007942634,0.00001106121,0.00005835713,0.0005738369,0.00002377059,0.002771691],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001282629,"threshold_uncertainty_score":0.004290819,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02493696215396006,"score_gpt":0.2513705792107597,"score_spread":0.2264336170567996,"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."}}