{"id":"W853235284","doi":"10.1021/acs.jcim.5b00333","title":"Detection of Binding Site Molecular Interaction Field Similarities","year":2015,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Pharmacophore; Computational biology; Similarity (geometry); Function (biology); Drug repositioning; Computer science; Drug discovery; Data mining; Binding site; Biological system; Field (mathematics); Chemistry; Bioinformatics; Drug; Artificial intelligence; Biology; Stereochemistry; Mathematics; Genetics; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.001725244,0.000632377,0.0009025017,0.003998548,0.0004308484,0.0007594469,0.0005906164,0.0006378663,0.0031545],"category_scores_gemma":[0.00829119,0.0002175187,0.0009205465,0.001821702,0.0004290213,0.0009991132,0.0008942347,0.0007032607,0.0006226253],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005734614,"about_ca_system_score_gemma":0.0005847148,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001850073,"about_ca_topic_score_gemma":0.001570425,"domain_scores_codex":[0.9988368,0.000218611,0.00006760929,0.0002443953,0.0004940341,0.0001385751],"domain_scores_gemma":[0.9960304,0.002167713,0.0006982185,0.0003570069,0.0005810001,0.0001656891],"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":[0.002443782,0.0007054745,0.1365906,0.001214826,0.0007719055,0.0006490495,0.0006652586,0.08906099,0.2546566,0.01222327,0.009124719,0.4918935],"study_design_scores_gemma":[0.00009782566,0.0006905101,0.1568426,0.00005289643,0.0001897176,0.001398021,0.0002848604,0.6875503,0.1295003,0.01423568,0.008977117,0.0001802333],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.6948624,0.001041128,0.2900226,0.0001677229,0.00004003672,0.0003300482,0.003513912,0.004225367,0.00579683],"genre_scores_gemma":[0.9120607,0.0001856774,0.08329369,0.00004628723,0.00001953423,0.0002137758,0.003266722,0.0001286891,0.0007848657],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.003998548,"threshold_uncertainty_score":0.01055282,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04271206218100553,"score_gpt":0.3148889242752347,"score_spread":0.2721768620942291,"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."}}