{"id":"W3097986605","doi":"10.1016/j.sbi.2020.08.004","title":"Discovery of allosteric binding sites by crystallographic fragment screening","year":2020,"lang":"en","type":"review","venue":"Current Opinion in Structural Biology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":43,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"National Institute of General Medical Sciences; Eshelman Institute for Innovation, University of North Carolina at Chapel Hill; BioXFEL Science and Technology Center; MSD Life Science Foundation, Public Interest Incorporated Foundation; Janssen Biotech; Innovative Medicines Initiative; Canada Foundation for Innovation; Ontario Ministry of Economic Development and Innovation; Wellcome Trust; Genome Canada; AbbVie; Pfizer; Norges Idrettshøgskole; Boehringer Ingelheim","keywords":"Allosteric regulation; Drug discovery; Computational biology; Function (biology); Protein function; Fragment (logic); Allosteric enzyme; Binding site; Plasma protein binding; Chemistry; Biology; Computer science; Bioinformatics; Biochemistry; Genetics; Receptor","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003036589,0.0005370757,0.001628493,0.0005815303,0.00006028767,0.0001075998,0.001532386,0.0002306699,0.000008019305],"category_scores_gemma":[0.0001212201,0.0004320267,0.0004874454,0.001384769,0.0001656847,0.0004285251,0.001228961,0.0005846066,0.000004262281],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001022324,"about_ca_system_score_gemma":0.0001814272,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006772196,"about_ca_topic_score_gemma":3.760108e-7,"domain_scores_codex":[0.9962593,0.0009259694,0.001165007,0.0009747687,0.0002574451,0.0004174684],"domain_scores_gemma":[0.997839,0.0007675153,0.0008308867,0.0004308822,0.00004710046,0.00008464987],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.000004173743,0.00001436382,0.0002067184,0.004554046,0.00006893913,8.030258e-7,0.00005929068,0.00003365763,0.00003399033,0.006033808,0.0002120324,0.9887782],"study_design_scores_gemma":[0.0003419053,0.0001779904,0.0001889291,0.006181534,0.0000466816,0.00003919799,0.000009002689,0.004018913,0.000005807233,0.003043407,0.9851277,0.000818888],"study_design_candidate":"design_other","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0001936045,0.9186726,0.07616866,0.00005549908,0.004045534,0.0005036274,0.0003037649,0.00004880478,0.000007958303],"genre_scores_gemma":[0.0004144048,0.9879025,0.009713957,0.000008782788,0.000229435,0.00005038367,0.001655623,0.00002264648,0.000002273535],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9879593,"threshold_uncertainty_score":0.9998131,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1076972718469025,"score_gpt":0.4135149001548779,"score_spread":0.3058176283079753,"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."}}