{"id":"W4384023935","doi":"10.1021/acsomega.3c01123","title":"Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation","year":2023,"lang":"en","type":"article","venue":"ACS Omega","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Deanship of Scientific Research, King Saud University; Alliance de recherche numérique du Canada; Princess Nourah Bint Abdulrahman University; King Saud University","keywords":"Chemistry; HOMO/LUMO; In silico; Molecular dynamics; Docking (animal); Stereochemistry; Ligand (biochemistry); Lipinski's rule of five; Molecular model; Computational chemistry; Combinatorial chemistry; Molecule; Organic chemistry; Biochemistry; Receptor","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":[0.0004677645,0.0001097482,0.0003174743,0.00007571442,0.00002257479,0.000007234659,0.0001137204,0.0001260979,0.0002203962],"category_scores_gemma":[0.001351398,0.00008668549,0.0000468817,0.0003545052,0.00009652043,0.0000778527,0.00007755215,0.00007868966,0.000004419336],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002431409,"about_ca_system_score_gemma":0.00005625248,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002247523,"about_ca_topic_score_gemma":0.00003560258,"domain_scores_codex":[0.9990772,0.00005152856,0.000273179,0.0002238186,0.0002109346,0.0001633417],"domain_scores_gemma":[0.9986111,0.0009635898,0.0001448706,0.0001792072,0.00005911518,0.00004212483],"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":[0.0000618997,0.00008163783,0.08645894,0.0001085972,0.00002961442,9.51145e-7,0.0001829364,0.00001518794,0.8299127,0.00005781377,0.00007309649,0.0830166],"study_design_scores_gemma":[0.0002319977,0.00002062162,0.2168972,0.0000867597,0.00002250471,4.578961e-7,0.0002230369,0.0002876818,0.7811421,0.0008725244,0.0001278411,0.00008728266],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9974384,0.0003154874,0.000002173264,0.0001955784,0.000016982,0.00007895632,0.00002493592,0.00002480285,0.001902727],"genre_scores_gemma":[0.9994264,0.0002879893,0.00009451362,0.000008737079,0.0000388724,0.00002225558,0.000006041537,0.000008282859,0.0001069127],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1304383,"threshold_uncertainty_score":0.3534932,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0479244860634122,"score_gpt":0.301458151058541,"score_spread":0.2535336649951288,"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."}}