{"id":"W4225647108","doi":"10.1080/07391102.2022.2036640","title":"Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD","year":2022,"lang":"en","type":"article","venue":"Journal of Biomolecular Structure and Dynamics","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Affinities; Spike (software development); Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); 2019-20 coronavirus outbreak; Spike Protein; Biology; Evolutionary biology; Computational biology; Virology; Computer science; Medicine; Outbreak; Infectious disease (medical specialty)","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003396352,0.000173941,0.0004430992,0.0001628642,0.0002177029,0.00006860826,0.0004087667,0.00007650335,0.00000398509],"category_scores_gemma":[0.00007684618,0.00009762154,0.0002738096,0.000264608,0.0003346219,0.0001194031,0.0003498073,0.0006124423,5.848336e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001084986,"about_ca_system_score_gemma":0.0003233543,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001909948,"about_ca_topic_score_gemma":0.00006668025,"domain_scores_codex":[0.9981625,0.000153609,0.0004608278,0.0001459092,0.0008691313,0.0002080441],"domain_scores_gemma":[0.9987951,0.0001257237,0.0005445512,0.0003102052,0.0002049937,0.00001940562],"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":[0.0007368192,0.0001140847,0.03231636,0.0002533619,0.000514185,0.0001944989,0.002844458,0.00005532611,0.9579695,0.002690107,0.0002091777,0.002102069],"study_design_scores_gemma":[0.002900145,0.001133152,0.02022318,0.0001645212,0.0004374207,0.001818519,0.01016042,0.004626215,0.9469834,0.0102045,0.001090478,0.0002580626],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964393,0.0008801239,0.0006565865,0.001047924,0.0002851393,0.0001988541,0.0001482767,0.00000342167,0.0003403662],"genre_scores_gemma":[0.9943659,0.00001730814,0.0003286688,0.005154912,0.00008921685,0.000001990537,0.000006551539,0.00002054236,0.00001492795],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01209318,"threshold_uncertainty_score":0.3980891,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02537034397512994,"score_gpt":0.2966577979038664,"score_spread":0.2712874539287365,"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."}}