{"id":"W3086075983","doi":"10.2196/14232","title":"Molecular Docking Using Chimera and Autodock Vina Software for Nonbioinformaticians","year":2020,"lang":"en","type":"article","venue":"JMIR Bioinformatics and Biotechnology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":256,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Docking (animal); AutoDock; Protein–ligand docking; Computer science; Chimera (genetics); Computational biology; Virtual screening; Drug discovery; Chemistry; Bioinformatics; Biology; Biochemistry; In silico","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001690455,0.0001960809,0.0002604749,0.0001804443,0.0001840018,0.0002093734,0.0004155328,0.0002034595,9.192244e-7],"category_scores_gemma":[0.0001614415,0.0001790751,0.00004989652,0.000465984,0.0001047533,0.0005815875,0.0006342071,0.0001768634,0.000003408126],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002815923,"about_ca_system_score_gemma":0.0001032912,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003187,"about_ca_topic_score_gemma":5.487614e-7,"domain_scores_codex":[0.9988957,0.00001731459,0.0004111777,0.0002215476,0.0001473905,0.0003068928],"domain_scores_gemma":[0.9992749,0.0001195781,0.0001922926,0.0002369496,0.00006706986,0.0001092141],"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":[0.00003848191,0.00005967122,0.0002324715,0.001292212,0.0001390812,0.00001693666,0.006994451,0.02028414,0.003514151,0.2008925,0.0002236343,0.7663122],"study_design_scores_gemma":[0.0003923137,0.0001964577,0.0001269457,0.00003113839,0.0000107176,0.00006629396,0.0001300771,0.9893711,0.003521373,0.003729761,0.002188309,0.0002355653],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1562134,0.0001154599,0.8392322,0.00361701,0.00006417352,0.0004445925,0.00001611298,0.0002499404,0.00004707769],"genre_scores_gemma":[0.1684522,0.00002602614,0.8295508,0.001906155,0.0000240133,0.00002048049,0.000007948252,0.00001143163,9.272528e-7],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.9690869,"threshold_uncertainty_score":0.7302473,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02502034198794788,"score_gpt":0.2898993217162199,"score_spread":0.264878979728272,"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."}}