{"id":"W2006569277","doi":"10.1021/ci034125+","title":"Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm","year":2003,"lang":"en","type":"article","venue":"Journal of Chemical Information and Computer Sciences","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Diversity (politics); Reagent; Computer science; Computation; Chemical space; Space (punctuation); Algorithm; Combinatorial chemistry; Chemistry; Organic chemistry; Drug discovery; Sociology","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001049341,0.0009662562,0.0009704845,0.001093339,0.0004009553,0.0007029236,0.001245765,0.0008995282,0.00286969],"category_scores_gemma":[0.001756139,0.0007375916,0.0007394715,0.0008501383,0.0005869234,0.0009808625,0.001004877,0.000612686,0.0007141886],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005573042,"about_ca_system_score_gemma":0.0006511059,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000609158,"about_ca_topic_score_gemma":0.001096908,"domain_scores_codex":[0.9992896,0.0002699064,0.00003980604,0.0001339793,0.000191715,0.00007495632],"domain_scores_gemma":[0.9993663,0.0003172815,0.00006856677,0.00005510451,0.0001395498,0.00005317554],"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":[0.0004071527,0.0003037335,0.0007865478,0.0002264976,0.0001363302,0.0001377981,0.0001118992,0.6702,0.04419734,0.03091981,0.002822645,0.2497502],"study_design_scores_gemma":[0.0001101837,0.0003011212,0.000102122,0.000009542625,0.00003036402,0.0000785111,0.00001314853,0.9812533,0.007017015,0.007672715,0.003392267,0.00001966992],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03562943,0.0001932079,0.958471,0.00008907438,0.0000333539,0.000140856,0.00003786274,0.0006172124,0.004788135],"genre_scores_gemma":[0.1759687,0.0002022964,0.8173844,0.0002675041,0.0000338299,0.0006679257,0.0001927668,0.0001000463,0.005182529],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00286969,"threshold_uncertainty_score":0.009600103,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02312346725678098,"score_gpt":0.2447039158447606,"score_spread":0.2215804485879796,"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."}}