{"id":"W4404576930","doi":"10.1002/cmdc.202482202","title":"Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024)","year":2024,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Tuberculosis Research and Epidemiology","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University; Mount Saint Vincent University","funders":"","keywords":"Oxidative phosphorylation; Cover (algebra); Chemical space; Chemistry; Feature (linguistics); Combinatorial chemistry; Computational biology; Nanotechnology; Biochemistry; Drug discovery; Materials science; Biology; Engineering","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":[0.0007000543,0.0003308111,0.0005709173,0.0001416365,0.00007386346,0.00004665985,0.0001964702,0.0002707743,0.000227559],"category_scores_gemma":[0.001019896,0.0002426885,0.000323209,0.0006292411,0.0002321397,0.000239738,0.0001981656,0.0008618519,0.00006271041],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003618795,"about_ca_system_score_gemma":0.0002622951,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008364841,"about_ca_topic_score_gemma":7.31496e-7,"domain_scores_codex":[0.9976904,0.00008183941,0.0004824358,0.0005824327,0.0005479833,0.0006148787],"domain_scores_gemma":[0.9986616,0.0003101563,0.00009166159,0.0004776048,0.0001977556,0.0002612627],"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":[0.0002978048,0.00006169937,0.0001425299,0.0003033454,0.0002709349,0.00004813663,0.0005468973,0.0003449743,0.9878786,0.0002810673,0.008771772,0.001052211],"study_design_scores_gemma":[0.000586041,0.00005530677,0.00003534089,0.0004060098,0.0001673892,0.00007090456,0.0002533667,0.06811665,0.9273463,0.000264095,0.002492314,0.0002062461],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9888232,0.002026053,0.002089832,0.004051669,0.0007429916,0.00043144,0.00001754174,0.0001039214,0.001713307],"genre_scores_gemma":[0.9961071,0.0001914435,0.001992221,0.0002346948,0.0009289583,0.00006806004,0.00009421712,0.00007297173,0.0003103375],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06777167,"threshold_uncertainty_score":0.9896548,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05903682921329031,"score_gpt":0.3210861760618417,"score_spread":0.2620493468485514,"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."}}