{"id":"W4405996093","doi":"10.1002/ajoc.202400670","title":"Synthesis, DFT Calculations, and Molecular Docking Study of New Aggregation‐Induced Emission Lumiogens Based on Thieno[2,3‐d]pyrimidine Moiety","year":2025,"lang":"en","type":"article","venue":"Asian Journal of Organic Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Alliance de recherche numérique du Canada; Assiut University","keywords":"Chemistry; Moiety; Pyrimidine; Docking (animal); Stereochemistry; Aggregation-induced emission; Combinatorial chemistry; Computational chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003874462,0.0002019304,0.000370124,0.00006702402,0.0001038843,0.00004599322,0.0003279944,0.0001271105,0.0006425594],"category_scores_gemma":[0.0006205498,0.0001825719,0.00009488522,0.0003169356,0.00003737344,0.00008113451,0.00007000178,0.000239409,0.000001502641],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001097581,"about_ca_system_score_gemma":0.0005341705,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007278408,"about_ca_topic_score_gemma":6.239657e-7,"domain_scores_codex":[0.9984982,0.00005053638,0.0006230951,0.0002537034,0.0003916304,0.000182823],"domain_scores_gemma":[0.9986457,0.00009837579,0.0005267104,0.0003751347,0.000164458,0.000189579],"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":[0.00006460948,0.0002517242,0.001956307,0.0001245914,0.00003956234,0.0000557623,0.0002315039,0.0001019089,0.9963344,0.000003186985,0.0001903546,0.0006460983],"study_design_scores_gemma":[0.0009833223,0.00006921801,0.001441602,0.000510615,0.0001272129,0.00009514556,0.0008056324,0.0001542819,0.995545,0.00007210417,0.00005077776,0.0001450422],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969618,0.0001627732,0.0002270027,0.0007675147,0.00009378473,0.0000898243,0.000004875176,0.00001662457,0.00167576],"genre_scores_gemma":[0.9993021,0.000006367215,0.0003706822,0.00004738249,0.00008778749,0.00000141625,0.000002363085,0.00001763359,0.0001642114],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002340316,"threshold_uncertainty_score":0.7445068,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01151699490148204,"score_gpt":0.2568049053115865,"score_spread":0.2452879104101045,"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."}}