{"id":"W2144342206","doi":"10.1186/s13321-015-0056-8","title":"Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits","year":2015,"lang":"en","type":"article","venue":"Journal of Cheminformatics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"","keywords":"Fragment (logic); Cluster analysis; Similarity (geometry); Atom (system on chip); Path (computing); Computer science; Data mining; Information retrieval; Combinatorics; Algorithm; Artificial intelligence; Mathematics; Parallel computing","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":[0.002484033,0.001662338,0.001348572,0.006314652,0.001062615,0.002322847,0.002104152,0.001290032,0.00909707],"category_scores_gemma":[0.007679496,0.0006232439,0.001270555,0.004553852,0.0007425765,0.001972296,0.002462928,0.001224244,0.00270229],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001308671,"about_ca_system_score_gemma":0.002307924,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003534269,"about_ca_topic_score_gemma":0.004091175,"domain_scores_codex":[0.9983585,0.0003650603,0.0001489426,0.0002422063,0.000778961,0.0001063258],"domain_scores_gemma":[0.997156,0.001456575,0.0004054415,0.0002629421,0.0005397026,0.0001792978],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001651109,0.0004816511,0.01675883,0.001928126,0.0005706917,0.000402013,0.001054842,0.1115092,0.04598695,0.04669936,0.03431276,0.7386445],"study_design_scores_gemma":[0.0001934316,0.00020853,0.005300327,0.00007414188,0.00008745027,0.0003700336,0.0002419268,0.8912101,0.04297964,0.03350812,0.02567018,0.0001560427],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03415842,0.0005566043,0.9340265,0.0002356011,0.00005145159,0.0003806491,0.00235437,0.02480838,0.003427909],"genre_scores_gemma":[0.1137969,0.0003385644,0.8781061,0.00007021197,0.00002691288,0.0007149228,0.003403869,0.002087088,0.001455452],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00909707,"threshold_uncertainty_score":0.0304327,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06401385121419086,"score_gpt":0.3221815610132692,"score_spread":0.2581677097990784,"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."}}