{"id":"W2985537913","doi":"10.1016/j.ejmech.2019.111866","title":"Preliminary SAR and biological evaluation of potent HIV-1 protease inhibitors with pyrimidine bases as novel P2 ligands to enhance activity against DRV-resistant HIV-1 variants","year":2019,"lang":"en","type":"article","venue":"European Journal of Medicinal Chemistry","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":29,"is_retracted":false,"has_abstract":false,"ca_institutions":"Jewish General Hospital","funders":"Chinese Academy of Medical Sciences; National Natural Science Foundation of China","keywords":"Chemistry; Pyrimidine; Acetamide; Ligand (biochemistry); Stereochemistry; In vivo; IC50; Protease; In vitro; Enzyme inhibitor; Cytotoxicity; HIV-1 protease; Enzyme; Nucleic acid; Biological activity; Human immunodeficiency virus (HIV); Structure–activity relationship; Potency; Protease inhibitor (pharmacology); Biochemistry; Virology; Biology; Receptor; 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":[0.0004408115,0.0004515204,0.0003218579,0.0001662568,0.0002487736,0.0003633352,0.0003926833,0.0002756841,0.001715828],"category_scores_gemma":[0.0002588113,0.0001616266,0.0002191926,0.0001924353,0.0001636377,0.0002215027,0.0001528712,0.000531721,0.0003230343],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002722717,"about_ca_system_score_gemma":0.0003124305,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00119359,"about_ca_topic_score_gemma":0.002333896,"domain_scores_codex":[0.9998322,0.00005844027,0.00001191282,0.00001648264,0.00003390286,0.0000471264],"domain_scores_gemma":[0.9999325,0.00001920258,0.00001082227,0.000006510305,0.00001409736,0.0000168926],"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":[0.001656136,0.0006677351,0.0005026013,0.0002265965,0.00003276034,0.00033548,0.0001101741,0.004683692,0.9777711,0.0004728491,0.0005716373,0.01296926],"study_design_scores_gemma":[0.0003569741,0.008135633,0.002107839,0.00001732985,0.00005475454,0.0006222112,0.00004218113,0.00310351,0.9785548,0.00009987545,0.006885783,0.0000191478],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9866542,0.004312444,0.00313969,0.0001372326,0.00002416881,0.0003184922,0.001054775,0.00006245555,0.004296595],"genre_scores_gemma":[0.9886212,0.002581247,0.004342431,0.00007090885,0.00001617494,0.00009669767,0.001750024,0.00001628345,0.002505054],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001715828,"threshold_uncertainty_score":0.005740047,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01886121000703951,"score_gpt":0.2688775529893916,"score_spread":0.2500163429823521,"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."}}