{"id":"W2408964196","doi":"10.1021/acsmedchemlett.6b00194","title":"Aligning Potency and Pharmacokinetic Properties for Pyridine-Based NCINIs","year":2016,"lang":"en","type":"article","venue":"ACS Medicinal Chemistry Letters","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Potency; Integrase; Pharmacophore; Pharmacology; Pharmacokinetics; Chemistry; Chemical space; Integrase inhibitor; Raltegravir; Human immunodeficiency virus (HIV); Computational biology; Stereochemistry; Virology; Biochemistry; Drug discovery; Biology; In vitro; Antiretroviral therapy; Viral load","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":[],"consensus_categories":[],"category_scores_codex":[0.0001448507,0.0002231031,0.0002764216,0.00003231133,0.0000821973,0.000009626636,0.00007240538,0.00005566751,0.00009090433],"category_scores_gemma":[0.0001000358,0.000130224,0.00005924322,0.00006967187,0.0001707015,0.00004729399,0.00002082184,0.00007727433,0.000009963574],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000932024,"about_ca_system_score_gemma":0.00009708672,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004726246,"about_ca_topic_score_gemma":2.13665e-7,"domain_scores_codex":[0.9988251,0.000009432234,0.0002360625,0.0003240002,0.0002804082,0.0003250223],"domain_scores_gemma":[0.9994041,0.00009793948,0.00006842358,0.0001660304,0.00006304997,0.0002004443],"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":[0.0002732474,0.00005068829,0.004086891,0.0004022803,0.0001131463,0.0001131459,0.0001919247,5.996972e-7,0.9743472,0.000001220654,0.01098535,0.00943428],"study_design_scores_gemma":[0.006088671,0.00006009296,0.0003785309,0.0007730153,0.0003120528,0.0001133569,0.0001015173,0.00005592989,0.9751623,0.000007089337,0.01674321,0.0002042772],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8983844,0.0004095247,0.00051152,0.09975232,0.00006499179,0.0003465638,0.000006613987,0.00007310961,0.0004509788],"genre_scores_gemma":[0.992219,0.00005203431,0.0009838637,0.003122354,0.0003511317,0.0001269512,0.00002514971,0.00003003755,0.00308952],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09662997,"threshold_uncertainty_score":0.5310379,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0187867308546198,"score_gpt":0.2479297586062485,"score_spread":0.2291430277516287,"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."}}