{"id":"W2137827821","doi":"10.1002/0471250953.bi1404s18","title":"In Silico Drug Exploration and Discovery Using DrugBank","year":2007,"lang":"en","type":"article","venue":"Current Protocols in Bioinformatics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Genome Alberta","keywords":"DrugBank; In silico; Drug discovery; Computational biology; Drug; Computer science; Pharmacology; Medicine; Bioinformatics; Biology","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":[0.002152276,0.001042913,0.001593671,0.001812717,0.0006671749,0.001850186,0.001632697,0.0008445406,0.01820685],"category_scores_gemma":[0.004522129,0.0007492433,0.001238837,0.00144705,0.0002974575,0.001342717,0.0009494419,0.001022488,0.004147232],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000903288,"about_ca_system_score_gemma":0.002041187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002854837,"about_ca_topic_score_gemma":0.003785508,"domain_scores_codex":[0.9993588,0.0003123888,0.00005732248,0.0001001159,0.0001272189,0.00004412837],"domain_scores_gemma":[0.9983889,0.001246436,0.00006042945,0.0001319254,0.0001168293,0.00005544483],"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":[0.002799077,0.0009648767,0.01087308,0.003121504,0.000727166,0.001071923,0.0002859412,0.605296,0.01456231,0.05682259,0.1218703,0.1816052],"study_design_scores_gemma":[0.0006113636,0.0003205701,0.0007909325,0.00009863362,0.0001908208,0.0002538343,0.00005779149,0.8492402,0.01530932,0.01831654,0.1147564,0.00005355345],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1158175,0.004329801,0.6082348,0.003575774,0.0004885474,0.002460568,0.08654261,0.1092483,0.06930222],"genre_scores_gemma":[0.2614672,0.004025036,0.6606171,0.0008021755,0.00007498867,0.002474582,0.05769163,0.002772793,0.01007462],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01820685,"threshold_uncertainty_score":0.06090802,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07871889536768117,"score_gpt":0.4056771312917395,"score_spread":0.3269582359240584,"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."}}