{"id":"W4390770928","doi":"10.1021/acs.jcim.3c01749","title":"Docking for Molecules That Bind in a Symmetric Stack with SymDOCK","year":2024,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"National Institute of General Medical Sciences; National Institute on Drug Abuse; National Institute of Mental Health; National Institute on Aging; National Defense Science and Engineering Graduate","keywords":"Docking (animal); Stack (abstract data type); Chemistry; Stereochemistry; Computer science; Computational biology; Biology; Medicine; Veterinary medicine","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":[0.001691551,0.002462002,0.003166488,0.0008072759,0.0007263857,0.001412081,0.003185524,0.001568829,0.01293195],"category_scores_gemma":[0.0032437,0.0009516141,0.001561665,0.0007057468,0.0005416625,0.001187175,0.001651904,0.002773138,0.003333504],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001375218,"about_ca_system_score_gemma":0.001901292,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002788174,"about_ca_topic_score_gemma":0.003795397,"domain_scores_codex":[0.9994434,0.0001303088,0.00004969724,0.0001111852,0.0001563315,0.000109108],"domain_scores_gemma":[0.9992775,0.0003955922,0.00005597649,0.00008559083,0.00008686029,0.00009841416],"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":[0.01573018,0.003337976,0.01522226,0.00500101,0.00339863,0.002094028,0.0009317561,0.4654389,0.09220339,0.02679596,0.1644345,0.2054114],"study_design_scores_gemma":[0.002756573,0.0006808275,0.0008651253,0.00006396463,0.0002409432,0.0001948116,0.00008819655,0.9354692,0.03828779,0.004164905,0.01700732,0.0001802531],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.5124859,0.00211047,0.3073847,0.001622221,0.001055884,0.001213834,0.01806886,0.1349389,0.02111926],"genre_scores_gemma":[0.6672809,0.001143499,0.2925903,0.001065069,0.00006214553,0.003174308,0.01559672,0.01072784,0.008359297],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01293195,"threshold_uncertainty_score":0.04326165,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0404875848990713,"score_gpt":0.3113998520251922,"score_spread":0.2709122671261209,"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."}}