{"id":"W4416982054","doi":"10.5267/j.ccl.2025.10.006","title":"Synthesis, characterization and computational investigation of 5-chloro-2-(5-(2-methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl)aniline: DFT, parr indices, ADMET, molecular docking and molecular dynamics","year":2025,"lang":"","type":"article","venue":"Current Chemistry Letters","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Université Chouaib Doukkali","keywords":"Molecular dynamics; Characterization (materials science); Density functional theory; Molecular model; Infrared spectroscopy; Docking (animal); Spectroscopy","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001128998,0.0007155535,0.0009346597,0.0002851223,0.0002822252,0.0006149738,0.0006214006,0.0003885198,0.0002706498],"category_scores_gemma":[0.0009093868,0.0008224182,0.0001395006,0.000671526,0.001386486,0.0004531274,0.0007010698,0.0005934419,0.00001023895],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003816822,"about_ca_system_score_gemma":0.0005679013,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002800151,"about_ca_topic_score_gemma":0.000001142499,"domain_scores_codex":[0.9949116,0.0004266201,0.001435216,0.001368392,0.001031902,0.0008262582],"domain_scores_gemma":[0.997187,0.0006027076,0.0007648611,0.0006120424,0.0003859233,0.0004475069],"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":[0.0001170395,0.0001224535,0.00220635,0.004812585,0.000102039,0.00002875578,0.0001687909,0.0008501696,0.987022,0.0005119103,0.00001702309,0.004040814],"study_design_scores_gemma":[0.0008089041,0.00001354084,0.003988769,0.001526915,0.0002558273,0.00001903717,0.00005272977,0.03702417,0.9550942,0.0005022563,0.0000789439,0.0006347074],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9805317,0.001341962,0.01181602,0.00412268,0.0006309276,0.000744379,0.0007157109,0.00005855612,0.00003807646],"genre_scores_gemma":[0.9951055,0.0005141419,0.002578104,0.0002471684,0.0001780214,0.00009293079,0.001213604,0.00006647946,0.000004070255],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.036174,"threshold_uncertainty_score":0.9994227,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009845626714905742,"score_gpt":0.2721368420526712,"score_spread":0.2622912153377654,"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."}}