{"id":"W4387417561","doi":"10.5267/j.ccl.2023.7.001","title":"In silico investigations on the repurposing of antivirals for Covid-19 and pharmacophore modelling","year":2023,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Pharmacophore; In silico; Chemistry; Drug repositioning; Docking (animal); ADME; Coronavirus disease 2019 (COVID-19); Drug; Computational biology; Lopinavir; Combinatorial chemistry; Pharmacology; Stereochemistry; Infectious disease (medical specialty); Biochemistry; Biology; Medicine; In vitro; Disease","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"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":[0.0009566142,0.001212877,0.001588712,0.0007531809,0.0005439192,0.0009560201,0.001042236,0.0009037222,0.004307046],"category_scores_gemma":[0.001709432,0.0004214168,0.001362359,0.0007454843,0.0003095769,0.0007278263,0.0005602252,0.0007599493,0.0004863061],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005354765,"about_ca_system_score_gemma":0.001135236,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004597742,"about_ca_topic_score_gemma":0.004472822,"domain_scores_codex":[0.9996593,0.0001400185,0.00002173653,0.00004810618,0.00007799339,0.00005297633],"domain_scores_gemma":[0.9991042,0.0007213306,0.0000527332,0.00003185432,0.00005855264,0.00003124231],"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":[0.0004596225,0.0003468582,0.004311462,0.0006313024,0.0001722352,0.0005929426,0.0001128484,0.9606679,0.01465957,0.004930599,0.00119651,0.01191814],"study_design_scores_gemma":[0.0000771599,0.0002470174,0.0005152157,0.00002513036,0.00006753029,0.0000976664,0.00004909795,0.9904355,0.005717816,0.0009582163,0.001793199,0.00001655493],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9166136,0.002362411,0.0594026,0.000737492,0.00007667244,0.0003007346,0.003270099,0.001311337,0.01592506],"genre_scores_gemma":[0.9347628,0.001991497,0.0577988,0.0001545013,0.00002095015,0.0002742556,0.002882535,0.000185386,0.001929381],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004597742,"threshold_uncertainty_score":0.01440847,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1341895702873874,"score_gpt":0.3839766776057347,"score_spread":0.2497871073183473,"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."}}