{"id":"W4394610986","doi":"10.1016/j.mex.2024.102691","title":"Design, synthesis, and bioevaluation of novel unsaturated cyanoacetamide derivatives: In vitro and in silico exploration","year":2024,"lang":"en","type":"article","venue":"MethodsX","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Ministry of Education, Government of the People's Republic of Bangladesh; Alliance de recherche numérique du Canada; Ministry of Science and Technology; King Saud University","keywords":"Cyanoacetamide; In silico; Chemistry; Organic chemistry; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002910053,0.0003978797,0.0003177053,0.0002220703,0.0001352835,0.0002988569,0.000335364,0.0002630574,0.0006753168],"category_scores_gemma":[0.0002365678,0.0001459486,0.0002372705,0.0002501906,0.000148068,0.0002628363,0.0002155913,0.0003287196,0.0002263869],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004404341,"about_ca_system_score_gemma":0.0003605479,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001113664,"about_ca_topic_score_gemma":0.00224556,"domain_scores_codex":[0.9999086,0.00002119217,0.000007133613,0.00001874466,0.0000301279,0.00001423022],"domain_scores_gemma":[0.9999269,0.00001113697,0.00002434363,0.000005060744,0.00001756851,0.00001499193],"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":[0.0003933196,0.0003104443,0.0007553901,0.0003910594,0.00005315611,0.0003141094,0.00005188668,0.01780962,0.9617761,0.0007761549,0.0001497696,0.01721898],"study_design_scores_gemma":[0.000114364,0.003367825,0.00124946,0.00002757614,0.0001023275,0.000330195,0.00005224755,0.01809198,0.965735,0.0001513596,0.0107422,0.00003548467],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9723565,0.007577761,0.01572879,0.0001541867,0.00002988071,0.0002295914,0.0003835424,0.00007724728,0.003462522],"genre_scores_gemma":[0.9721426,0.005742964,0.01958606,0.00005470018,0.000008390048,0.00008337694,0.0004173448,0.00001810683,0.001946431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001113664,"threshold_uncertainty_score":0.003195584,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1159959363555873,"score_gpt":0.3710237987334093,"score_spread":0.255027862377822,"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."}}