{"id":"W2037963167","doi":"10.1021/ci700398h","title":"Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of F<scp>itted</scp> 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors","year":2008,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Hepatitis C virus research","field":"Medicine","cited_by":58,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Canadian Institutes of Health Research; Natural Sciences and Engineering Research Council of Canada; McGill University","keywords":"Pharmacophore; Virtual screening; Docking (animal); Polymerase; Hepatitis C virus; Computational biology; Enzyme; Chemistry; Virology; Computer science; Biology; Biochemistry; Virus; Medicine","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":[0.0007462213,0.001091004,0.0008626361,0.0005055594,0.0003345145,0.0005962637,0.001795871,0.0007472791,0.004883862],"category_scores_gemma":[0.001553566,0.0005699726,0.000825748,0.0005979323,0.0002449997,0.0005465561,0.0008440607,0.0009102286,0.001324289],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006544446,"about_ca_system_score_gemma":0.000845805,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00217714,"about_ca_topic_score_gemma":0.002317591,"domain_scores_codex":[0.9996198,0.0001139098,0.00002946439,0.00006904341,0.0001175493,0.00005027597],"domain_scores_gemma":[0.9997676,0.00009057816,0.0000314595,0.00002972402,0.000054533,0.00002599591],"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":[0.002503681,0.0006234237,0.006144281,0.001214847,0.0006264618,0.0009932726,0.0002936573,0.5442619,0.1400999,0.0117384,0.02452653,0.2669736],"study_design_scores_gemma":[0.0004407441,0.0008608165,0.001675064,0.00003242817,0.00008474069,0.0003489401,0.00002115414,0.8672083,0.1095462,0.001260261,0.01843813,0.00008321015],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3835492,0.001051791,0.5502278,0.0005698556,0.0002219751,0.001020264,0.006929589,0.03684496,0.01958454],"genre_scores_gemma":[0.5364376,0.001057108,0.4397692,0.0002519773,0.00002054629,0.001230937,0.01138159,0.002670762,0.007180344],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004883862,"threshold_uncertainty_score":0.01633811,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02140153576597421,"score_gpt":0.2820724813869493,"score_spread":0.2606709456209751,"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."}}