{"id":"W2315042063","doi":"10.1021/jm4004522","title":"Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency","year":2013,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Hepatitis C virus research","field":"Medicine","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Chemistry; Allosteric regulation; NS5B; Stereochemistry; Molecular dynamics; Ligand (biochemistry); Lead compound; Molecular model; Biochemistry; Receptor; Computational chemistry; Genotype; In vitro","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002501033,0.0006875969,0.0007730806,0.0003127213,0.0003371681,0.0005003922,0.0005372805,0.0004111971,0.001366813],"category_scores_gemma":[0.0004920501,0.0003619282,0.0004239141,0.0002737812,0.0002818636,0.0002633593,0.0002607174,0.0004906118,0.0002000169],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001084712,"about_ca_system_score_gemma":0.001753392,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006404701,"about_ca_topic_score_gemma":0.008816524,"domain_scores_codex":[0.9999199,0.00001841938,0.000003713951,0.00001021881,0.00002462276,0.00002308501],"domain_scores_gemma":[0.9999002,0.00003542417,0.0000134688,0.000006268021,0.00002283412,0.00002175384],"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":[0.0002404619,0.0001351706,0.000779509,0.00006773928,0.00003392782,0.000141488,0.00003975402,0.9810547,0.0104909,0.002482618,0.0003230052,0.00421074],"study_design_scores_gemma":[0.0001055312,0.0001309693,0.0001355839,0.000003922027,0.00001476137,0.000009139933,0.00001371933,0.9961814,0.00258738,0.000426688,0.0003849374,0.000006019813],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9366885,0.0007324965,0.04809571,0.0004806368,0.00006547713,0.0002048329,0.0003990727,0.0006216638,0.01271163],"genre_scores_gemma":[0.9694034,0.0004467244,0.028323,0.00008061582,0.00001021137,0.0002515709,0.0002873455,0.00006120857,0.001135965],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006404701,"threshold_uncertainty_score":0.01273483,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01252764670916876,"score_gpt":0.2644801546970909,"score_spread":0.2519525079879221,"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."}}