{"id":"W2120905579","doi":"10.1093/bioinformatics/btv458","title":"NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID","year":2015,"lang":"en","type":"article","venue":"Bioinformatics","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":96,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Plug-in; Computer science; Docking (animal); Software; Computer graphics (images); Computational science; Programming language","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002265492,0.0001191804,0.0001104137,0.0001213107,0.00005509726,0.00003475779,0.0001329463,0.0001098561,0.00002457448],"category_scores_gemma":[0.0001770009,0.0001160268,0.00003681547,0.0001953113,0.00002251787,0.00002278717,0.0001136437,0.00006190946,0.00008828234],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007262131,"about_ca_system_score_gemma":0.0001555975,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003867402,"about_ca_topic_score_gemma":0.00002561884,"domain_scores_codex":[0.9991549,0.00001873273,0.0003352238,0.0001091764,0.0001671229,0.0002148651],"domain_scores_gemma":[0.9994323,0.000006698569,0.00008136941,0.0002463821,0.0000884004,0.0001448891],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005454696,0.0004163963,0.03194036,0.0002279341,0.0001341109,0.00001334415,0.009963335,0.1853233,0.7089348,0.0007226876,0.02778655,0.03399179],"study_design_scores_gemma":[0.00196511,0.0004524464,0.001645116,0.0001076537,0.00001900896,0.00002637121,0.0006819736,0.8101121,0.1298135,0.00008607413,0.05436709,0.0007235406],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927596,0.00002007441,0.001922851,0.00007318814,0.0001006368,0.000303453,0.00002017785,0.00002331657,0.004776718],"genre_scores_gemma":[0.9795445,0.000005808554,0.01946118,0.000278375,0.0001658491,0.00000709949,0.0001533109,0.00001544375,0.0003684018],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6247888,"threshold_uncertainty_score":0.4731435,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03695817191731657,"score_gpt":0.2974958937741716,"score_spread":0.260537721856855,"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."}}