{"id":"W3148156944","doi":"10.5267/j.ccl.2021.1.003","title":"Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity","year":2021,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Synthesis of heterocyclic compounds","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Ketene; Chemistry; Malononitrile; Combinatorial chemistry; In silico; Lipinski's rule of five; Docking (animal); Antimicrobial; Stereochemistry; Methylene; Organic chemistry; Biochemistry","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":[0.0001560208,0.0003545399,0.0006811949,0.00005075159,0.00006838384,0.00003656329,0.0002314183,0.0001360373,0.00004284555],"category_scores_gemma":[0.0002488436,0.0004203479,0.0001859218,0.0001588352,0.000212037,0.0001471009,0.0002440852,0.0003965378,0.00000140502],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001764459,"about_ca_system_score_gemma":0.00004430812,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001425419,"about_ca_topic_score_gemma":0.000001677456,"domain_scores_codex":[0.9980696,0.00002956797,0.0004904459,0.0006967365,0.0003383499,0.0003752812],"domain_scores_gemma":[0.9985431,0.0003703631,0.000286343,0.0006056152,0.00009571038,0.00009879525],"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":[0.00005188329,0.0004439571,0.0003874287,0.001852304,0.0002368393,0.00002936172,0.00007370108,0.0005395763,0.9905325,6.241023e-7,0.00002898739,0.005822792],"study_design_scores_gemma":[0.0005636393,8.400501e-7,0.00008520199,0.001045056,0.0001335107,0.00008142594,0.00005799792,0.001056784,0.9965377,0.00001066979,0.00005315255,0.000373969],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.995168,0.001828887,0.001338304,0.001254248,0.0001255349,0.00005176045,0.00003213642,0.00005153572,0.0001495465],"genre_scores_gemma":[0.9981506,0.0004024412,0.001158883,0.00003090279,0.0001629392,0.00003326535,0.00001514357,0.00003902689,0.000006731056],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006005208,"threshold_uncertainty_score":0.9998248,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04604843595781274,"score_gpt":0.2750082322033948,"score_spread":0.2289597962455821,"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."}}