{"id":"W4404453247","doi":"10.1016/j.ejmech.2024.117065","title":"Novel potent SOS1 inhibitors containing a tricyclic quinazoline scaffold: A joint view of experiments and simulations","year":2024,"lang":"en","type":"article","venue":"European Journal of Medicinal Chemistry","topic":"Quinazolinone synthesis and applications","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"Natural Science Foundation of Hubei Province; National Natural Science Foundation of China","keywords":"Chemistry; Tricyclic; Quinazoline; Scaffold; Stereochemistry; Pharmacology; Combinatorial chemistry","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":[0.0006032015,0.0002036389,0.0003969508,0.00007559607,0.00007299596,0.00003922835,0.0002005177,0.00004619184,0.000376798],"category_scores_gemma":[0.0001824854,0.0001670275,0.0001680001,0.0001619979,0.0001383144,0.00008201884,0.00007930202,0.0003516929,0.00000462115],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006374547,"about_ca_system_score_gemma":0.0001056353,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003709478,"about_ca_topic_score_gemma":1.352523e-7,"domain_scores_codex":[0.9981475,0.00002915289,0.000997554,0.0002207974,0.000409664,0.0001953146],"domain_scores_gemma":[0.9988356,0.0001427469,0.0004445421,0.0002109399,0.0001361963,0.0002300392],"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":[0.00004219598,0.0001658047,0.00006926749,0.0004768892,0.0001136795,0.0001163371,0.0005687197,0.00005165073,0.9761944,0.00002741198,0.0002620702,0.02191157],"study_design_scores_gemma":[0.001685866,0.0001389976,0.0002704618,0.003849036,0.0002793576,0.001231825,0.001894494,0.001320384,0.9731901,0.00004168189,0.01582299,0.0002748092],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9797111,0.009301026,0.001282139,0.0006548696,0.00008491268,0.00004731567,0.00003056405,0.00003058846,0.008857546],"genre_scores_gemma":[0.9977046,0.0002591735,0.0008654175,0.00003715786,0.0008590616,0.000001821077,0.000007877094,0.00004151,0.0002234163],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02163676,"threshold_uncertainty_score":0.6811182,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0331817763992197,"score_gpt":0.2800532128120895,"score_spread":0.2468714364128698,"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."}}