{"id":"W2592307322","doi":"10.1063/1.4974176","title":"Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites","year":2017,"lang":"en","type":"article","venue":"Structural Dynamics","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ontario Ministry of Economic Development and Innovation; European Federation of Pharmaceutical Industries and Associations; UCB Pharma; Novartis Pharma; Wellcome Trust; Ministero dello Sviluppo Economico; Fundação de Amparo à Pesquisa do Estado de São Paulo; Diamond Light Source; Engineering and Physical Sciences Research Council; Genome Canada; Pfizer","keywords":"Demethylase; Fragment (logic); Chemistry; Occupancy; Surface protein; Crystallography; Ligand (biochemistry); Computational biology; Biology; Biochemistry; Computer science; Receptor; Gene","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005769028,0.0005070712,0.0008463875,0.00122726,0.0004790545,0.0009209597,0.0006739428,0.0004691874,0.003754806],"category_scores_gemma":[0.001120395,0.0003033179,0.0006114749,0.0008791554,0.0002671072,0.0009693474,0.0007958842,0.0008215252,0.0008328612],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005482344,"about_ca_system_score_gemma":0.000500127,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00177386,"about_ca_topic_score_gemma":0.004041066,"domain_scores_codex":[0.9995407,0.00005268781,0.00003557553,0.00009948615,0.0001943352,0.00007723909],"domain_scores_gemma":[0.9995412,0.0001228407,0.00007705108,0.0001001219,0.0001055263,0.0000532431],"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":[0.0005900159,0.0001716566,0.02768879,0.0004840969,0.0002305565,0.0003027265,0.0001713936,0.002670694,0.8849772,0.003194325,0.003450279,0.07606825],"study_design_scores_gemma":[0.00008486174,0.0002873846,0.0707388,0.00005128956,0.0002516779,0.002658186,0.0002552882,0.08461305,0.8152511,0.003422348,0.02227022,0.0001156989],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7208634,0.00213809,0.2581631,0.0005534474,0.00008450151,0.0001424488,0.004823276,0.004516249,0.008715582],"genre_scores_gemma":[0.8866617,0.0007036672,0.1041134,0.0001793923,0.0000161694,0.0001269775,0.005834202,0.0003650313,0.001999524],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003754806,"threshold_uncertainty_score":0.01256102,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03984001176104435,"score_gpt":0.3099288504799395,"score_spread":0.2700888387188951,"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."}}