{"id":"W3199137400","doi":"10.3390/pathogens10091208","title":"Evaluation of Inhibitory Activity In Silico of In-House Thiomorpholine Compounds between the ACE2 Receptor and S1 Subunit of SARS-CoV-2 Spike","year":2021,"lang":"en","type":"article","venue":"Pathogens","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada; Universidad Nacional Autónoma de México","keywords":"Spike Protein; In silico; Coronavirus disease 2019 (COVID-19); Spike (software development); Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus; Protein subunit; Inhibitory postsynaptic potential; Receptor; 2019-20 coronavirus outbreak; Angiotensin-converting enzyme 2; Pharmacology; Virology; Computational biology; Chemistry; Biology; Medicine; Biochemistry; Neuroscience; Computer science; Infectious disease (medical specialty); Disease; Internal medicine; Gene","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0005353841,0.00110237,0.001595065,0.0005714486,0.0003202454,0.0006843526,0.0008862219,0.0008249057,0.003451473],"category_scores_gemma":[0.0009956766,0.0003381955,0.001249291,0.0005976998,0.0003029327,0.0003941679,0.0003434933,0.000871758,0.0003504753],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005306387,"about_ca_system_score_gemma":0.0009773276,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00388524,"about_ca_topic_score_gemma":0.005535509,"domain_scores_codex":[0.9997912,0.00007612779,0.00001159213,0.00003786038,0.00004211395,0.00004118801],"domain_scores_gemma":[0.9990815,0.0007030471,0.00009183354,0.00002488509,0.00006266895,0.00003613333],"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":[0.0007409344,0.0006204409,0.003671256,0.001164698,0.0003235757,0.0003364607,0.0000375064,0.9717352,0.009194185,0.002404558,0.000963247,0.00880801],"study_design_scores_gemma":[0.0003505032,0.001675204,0.001003759,0.00005910823,0.0003253843,0.0001014471,0.00005520096,0.9845818,0.00825278,0.00109225,0.002476294,0.00002630336],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9575779,0.005929123,0.01370311,0.0006065645,0.0001500306,0.000165082,0.003392832,0.0005017693,0.01797365],"genre_scores_gemma":[0.9731056,0.002743255,0.01791017,0.0002500432,0.00004113509,0.0002624785,0.003001579,0.00006861267,0.002617049],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00388524,"threshold_uncertainty_score":0.01154631,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09709158716969542,"score_gpt":0.3561395983459761,"score_spread":0.2590480111762807,"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."}}