{"id":"W2952851976","doi":"10.1002/chin.200829215","title":"ChemInform Abstract: Docking Ligands into Flexible and Solvated Macromolecules. Part 2. Development and Application of FITTED 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors.","year":2008,"lang":"en","type":"article","venue":"ChemInform","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Chemistry; Docking (animal); Macromolecule; Combinatorial chemistry; Polymerase; Computational biology; Nanotechnology; Stereochemistry; Computational chemistry; Biochemistry; Enzyme","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":[0.0008651109,0.002287301,0.001228941,0.0009335037,0.0004094958,0.0009145401,0.001560288,0.000692811,0.03509456],"category_scores_gemma":[0.001008398,0.001263386,0.0009043537,0.0008413349,0.0003364283,0.0007683244,0.0009298265,0.001224691,0.01313755],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006341227,"about_ca_system_score_gemma":0.0008818053,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001764179,"about_ca_topic_score_gemma":0.002568583,"domain_scores_codex":[0.9996095,0.0001107413,0.00001611112,0.00003982995,0.0001847178,0.00003915318],"domain_scores_gemma":[0.9998534,0.00005968158,0.00002337439,0.00001574643,0.00001885358,0.00002902873],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.004701793,0.0008034692,0.00182061,0.002120707,0.0005656425,0.0004333628,0.000169425,0.1111595,0.1824625,0.01019028,0.3453889,0.3401838],"study_design_scores_gemma":[0.003165247,0.002738719,0.003819561,0.0002334555,0.0003718914,0.0006607347,0.0000627884,0.3923953,0.3898131,0.008120439,0.1982314,0.0003874183],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1408651,0.01826843,0.4967206,0.00238812,0.001245048,0.001525151,0.07785202,0.1922694,0.06886616],"genre_scores_gemma":[0.3737628,0.01688175,0.4373471,0.001060628,0.0002837942,0.001867394,0.09253162,0.01399761,0.06226736],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.03509456,"threshold_uncertainty_score":0.117403,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01058598210884701,"score_gpt":0.2343620338137554,"score_spread":0.2237760517049084,"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."}}