{"id":"W4402055622","doi":"10.1039/d4md00426d","title":"Fexinidazole optimization: enhancing anti-leishmanial profile, metabolic stability and hERG safety","year":2024,"lang":"en","type":"article","venue":"RSC Medicinal Chemistry","topic":"Research on Leishmaniasis Studies","field":"Medicine","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Universität Greifswald; Alexander von Humboldt-Stiftung","keywords":"hERG; Pharmacology; Chemistry; Medicine; Internal medicine","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0009035181,0.0003054385,0.000649527,0.00006802989,0.0001900323,0.00007369719,0.0001340481,0.0001643988,0.002542549],"category_scores_gemma":[0.000791697,0.0002481081,0.0001114726,0.0004424917,0.0003939914,0.0001675311,0.0001805968,0.0006674859,0.00003132759],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001566269,"about_ca_system_score_gemma":0.0004421333,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003607914,"about_ca_topic_score_gemma":0.000004800783,"domain_scores_codex":[0.9973679,0.00005398474,0.0005246336,0.0006905718,0.0008468489,0.0005160485],"domain_scores_gemma":[0.9986809,0.0002267707,0.00006059145,0.0004270477,0.0002030698,0.0004015963],"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":[0.001919912,0.0009383727,0.04234427,0.02903849,0.002537325,0.004264837,0.004941426,0.0001665324,0.8620497,0.001033157,0.01486529,0.0359007],"study_design_scores_gemma":[0.003681267,0.0003472901,0.02645974,0.002608573,0.0008672189,0.001995265,0.00374434,0.01692713,0.9117953,0.00008228145,0.03060415,0.0008874018],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8847529,0.03104413,0.005380432,0.008369359,0.0005108044,0.001017894,0.00006394259,0.0006109112,0.06824963],"genre_scores_gemma":[0.9928683,0.002250654,0.001626366,0.0001732105,0.001396633,0.00005748343,0.00007254236,0.00005204506,0.001502771],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1081154,"threshold_uncertainty_score":0.9999971,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02027041089080417,"score_gpt":0.2949508652359578,"score_spread":0.2746804543451536,"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."}}