{"id":"W2040971030","doi":"10.1139/v04-160","title":"A quantitative structure-activity relationship study for α-substituted acetamido-<i>N</i>-benzylacetamide derivatives A novel anticonvulsant drug class","year":2005,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; Queen's University","funders":"National Institute of Neurological Disorders and Stroke; National Institutes of Health","keywords":"Chemistry; Substituent; Quantitative structure–activity relationship; Partial charge; Partition coefficient; Topological index; Partial least squares regression; Stereochemistry; Anticonvulsant; Ketone; Hydrogen bond; Medicinal chemistry; Computational chemistry; Organic chemistry; Molecule","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.0002634163,0.0003022083,0.0003953544,0.0002393103,0.0000473575,0.0001776485,0.0001183216,0.0001042561,0.0004884248],"category_scores_gemma":[0.0003595239,0.0001079367,0.0003055711,0.000266313,0.0001329738,0.000128446,0.00008030557,0.0002564144,0.0001034582],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001663174,"about_ca_system_score_gemma":0.0001720598,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001143793,"about_ca_topic_score_gemma":0.002003303,"domain_scores_codex":[0.9999105,0.0000258257,0.000006595111,0.00001480595,0.00003288257,0.000009393641],"domain_scores_gemma":[0.9997994,0.00007568755,0.00006137315,0.0000117689,0.00003609407,0.00001569667],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004421223,0.0002192344,0.004257129,0.0001355376,0.00008498811,0.00006103545,0.00002182325,0.009578298,0.9699268,0.0001077996,0.00007255255,0.01509258],"study_design_scores_gemma":[0.0001314994,0.01663582,0.0979331,0.00002385092,0.0005670172,0.0007539902,0.0000633142,0.0912758,0.7889463,0.0001257317,0.003486233,0.00005730948],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9915766,0.002373147,0.004799058,0.00003525534,0.000006832031,0.00003460755,0.0002890145,0.00006266737,0.0008228685],"genre_scores_gemma":[0.9959133,0.001098893,0.002111058,0.00002075051,0.000004945344,0.0000137,0.0004061163,0.000004365225,0.0004268051],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001143793,"threshold_uncertainty_score":0.002274334,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04263229037789237,"score_gpt":0.3104887048579102,"score_spread":0.2678564144800178,"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."}}