{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003392795,0.00162595,0.00359424,0.001617809,0.001231238,0.001937134,0.005299893,0.001721793,0.02355051],"category_scores_gemma":[0.004427327,0.001610002,0.002591163,0.00215008,0.000527209,0.002126533,0.002478856,0.005432531,0.01055464],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001294924,"about_ca_system_score_gemma":0.002560907,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005217197,"about_ca_topic_score_gemma":0.002923831,"domain_scores_codex":[0.9983713,0.000589563,0.0002110088,0.0002453388,0.0004154947,0.000167278],"domain_scores_gemma":[0.9987459,0.0004961421,0.00009167646,0.0002679106,0.0003045955,0.00009378752],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.002598077,0.0006763246,0.003053637,0.004899634,0.002400537,0.001048442,0.0009336004,0.1187798,0.04072949,0.1068587,0.3382965,0.3797253],"study_design_scores_gemma":[0.0008323716,0.0001825673,0.001085512,0.0003738125,0.0002632119,0.0005939101,0.00009728112,0.5338666,0.03886366,0.03114458,0.3923928,0.00030372],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.008379655,0.002478537,0.8479618,0.0006889125,0.0004450613,0.0003279671,0.008997327,0.1182434,0.01247728],"genre_scores_gemma":[0.0490311,0.003027297,0.8948427,0.0006949322,0.0000787985,0.002265379,0.01622747,0.0232122,0.01062002],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.02355051,"threshold_uncertainty_score":0.07878429,"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."}}