{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003818075,0.00008147534,0.0002092473,0.0002129835,0.00007976701,0.00002069704,0.00005189849,0.00007065565,9.079571e-7],"category_scores_gemma":[0.0002011231,0.00006040615,0.00002985766,0.0001564545,0.00006589002,0.0003131221,0.00007743081,0.0002026568,3.938256e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002524757,"about_ca_system_score_gemma":0.0001113401,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003861527,"about_ca_topic_score_gemma":6.57989e-7,"domain_scores_codex":[0.9987167,0.000009945649,0.0007022856,0.00005830938,0.0003947868,0.0001179661],"domain_scores_gemma":[0.9991511,0.00003830411,0.0002409185,0.00006019483,0.0003439702,0.0001655298],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002842637,0.00005448868,0.002493199,0.0002360031,0.0001083549,0.000005871535,0.0154157,0.005698627,0.7391765,0.00005959205,0.0001409666,0.2363265],"study_design_scores_gemma":[0.001105283,0.0001070732,0.0001552641,0.0002143164,0.00002363158,0.0001204679,0.0008449167,0.2495561,0.7473077,0.00001391559,0.0005110078,0.00004029629],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8827567,0.0001972199,0.1166198,0.0002331326,0.00001251118,0.0001179499,0.000001333537,0.000005033654,0.00005629522],"genre_scores_gemma":[0.9946314,0.0001798137,0.0049503,0.0001743344,0.00004428101,0.00000266012,0.000008543795,0.00000554919,0.000003180651],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2438575,"threshold_uncertainty_score":0.2463291,"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."}}