{"id":"W1988494429","doi":"10.1007/pl00010725","title":"Computer Aided Drug Design: Some Fundamental Aspects","year":2000,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Computer science; Visualization; Drug discovery; Computer-aided; Similarity (geometry); Computational biology; Data science; Nanotechnology; Artificial intelligence; Bioinformatics; Materials science; Biology","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":[0.001058159,0.0001750407,0.0002772434,0.0002089917,0.00009123766,0.0002458894,0.0008583746,0.00004062137,0.00003256877],"category_scores_gemma":[0.00002225211,0.0001646505,0.0002373686,0.0002379988,0.00002104076,0.001059134,0.0001313435,0.0002908867,0.00002147442],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001156256,"about_ca_system_score_gemma":0.0002291682,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000455397,"about_ca_topic_score_gemma":1.138338e-7,"domain_scores_codex":[0.9978014,0.0003631226,0.0005796518,0.0002540208,0.0007329361,0.000268857],"domain_scores_gemma":[0.999061,0.0001415487,0.0001935566,0.0002772363,0.0001650971,0.0001615875],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0000235037,0.00006322486,0.000001848991,0.000004444085,0.00004548227,0.0002733222,0.0002652321,0.9477371,0.002691611,0.004667485,0.0001036171,0.04412312],"study_design_scores_gemma":[0.0005333583,0.00009483453,0.00001896095,0.00005795038,0.00001399447,0.0003632554,0.000008290911,0.9417157,0.003400021,0.05351688,0.0001097845,0.0001670202],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2975342,0.0004318873,0.7008986,0.0006282181,0.0002888519,0.00006593671,3.3689e-7,0.00002447282,0.0001275654],"genre_scores_gemma":[0.5386672,0.00001906033,0.460528,0.0005928797,0.0001660973,7.254337e-7,3.376882e-7,0.00001145924,0.00001427391],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.241133,"threshold_uncertainty_score":0.671425,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02910989582700427,"score_gpt":0.2829457806559014,"score_spread":0.2538358848288972,"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."}}