{"id":"W2011047245","doi":"10.1021/ci900350h","title":"2D Depiction of Fragment Hierarchies","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Depiction; Fragment (logic); Tree (set theory); Computer science; Orientation (vector space); Substructure; Tree structure; Structural motif; Data structure; Algorithm; Chemistry; Combinatorics; Mathematics; Geometry; Programming language; Art; Engineering","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":[0.0003258222,0.00004289898,0.00009954504,0.0001231895,0.00001918622,0.00004712329,0.0001253189,0.00002376914,9.294042e-7],"category_scores_gemma":[0.00006572189,0.00003572274,0.00004375641,0.00008972303,0.000009834707,0.001587805,0.00002880588,0.00009180526,3.711378e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001909554,"about_ca_system_score_gemma":0.0000418947,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":7.395968e-7,"about_ca_topic_score_gemma":1.06986e-8,"domain_scores_codex":[0.9992249,0.000015741,0.000449383,0.00002944876,0.00022552,0.00005498085],"domain_scores_gemma":[0.9994582,0.00004331846,0.0002208356,0.00005185225,0.0001793179,0.00004649322],"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":[0.00004149473,0.00003931877,0.00001472333,0.00002484726,0.00001406188,5.013011e-7,0.002211238,0.5989592,0.009836738,0.03328979,0.00008045816,0.3554876],"study_design_scores_gemma":[0.00021509,0.00004304757,0.0000579345,0.00003028093,0.000003255559,0.00003403966,0.00003579342,0.9637247,0.0121523,0.02356697,0.00009963068,0.00003690196],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3839189,0.00004406174,0.6153422,0.0004326559,0.00004333124,0.00001415312,1.809918e-7,0.0000043603,0.0002001095],"genre_scores_gemma":[0.8620466,0.00003190544,0.1376365,0.0002569329,0.00002616552,1.413068e-7,6.38666e-7,5.539484e-7,5.51003e-7],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4781277,"threshold_uncertainty_score":0.1456731,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02395579796996431,"score_gpt":0.2949385817374885,"score_spread":0.2709827837675242,"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."}}