{"id":"W4409258977","doi":"10.1016/j.jmgm.2025.109048","title":"Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study","year":2025,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"Lockheed Martin (Canada)","funders":"King Saud University","keywords":"Drug; Isoniazid; Mechanism (biology); Tetragonal crystal system; Pharmacology; Drug delivery; Materials science; Medicine; Nanotechnology; Chemistry; Crystallography; Tuberculosis; Physics; Crystal structure","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":[0.00008641069,0.0002252685,0.0003861345,0.000199562,0.0003623081,0.0002600604,0.0006589728,0.0003855533,0.004102411],"category_scores_gemma":[0.0001321243,0.0001420106,0.0003234522,0.0001623184,0.000221728,0.0002932982,0.0002157891,0.0003276752,0.0003216168],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003544419,"about_ca_system_score_gemma":0.0003146329,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003131096,"about_ca_topic_score_gemma":0.002638176,"domain_scores_codex":[0.9999424,0.000006934801,0.000001982625,0.000006232069,0.00002237136,0.00001993334],"domain_scores_gemma":[0.9999579,0.000014839,0.0000070577,0.000003330186,0.00001254657,0.000004418399],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001349111,0.0004834528,0.003908957,0.002529897,0.0001722434,0.002498766,0.0003352803,0.5503332,0.3145361,0.08558507,0.006477827,0.03179013],"study_design_scores_gemma":[0.00008420214,0.0003639866,0.001407798,0.00004257072,0.00004186546,0.0001271098,0.000173258,0.9692431,0.02377472,0.002430055,0.002286166,0.00002514657],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9727605,0.001295727,0.005864227,0.0003849801,0.00008102502,0.0000345651,0.0002381989,0.00006459212,0.01927614],"genre_scores_gemma":[0.9962494,0.0004361552,0.001620302,0.00004170965,0.00000796723,0.00002515072,0.0001127057,0.00001029411,0.001496377],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004102411,"threshold_uncertainty_score":0.01372391,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01364796064496853,"score_gpt":0.269067807100303,"score_spread":0.2554198464553345,"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."}}