{"id":"W2965617151","doi":"10.1016/j.saa.2019.117457","title":"Understanding the interaction between α-1-acid glycoprotein (AGP) and potential Cu/Zn metallo-drugs of benzimidazole derived organic motifs: A multi-spectroscopic and molecular docking study","year":2019,"lang":"en","type":"article","venue":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":27,"is_retracted":false,"has_abstract":false,"ca_institutions":"Hospital for Sick Children","funders":"Deanship of Scientific Research, King Saud University","keywords":"Chemistry; Benzimidazole; Docking (animal); Combinatorial chemistry; Glycoprotein; Stereochemistry; Computational chemistry; Biochemistry; Computational biology; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009699518,0.0003343242,0.0003292575,0.000145957,0.0001998836,0.0003118184,0.000394935,0.0003956561,0.0007392224],"category_scores_gemma":[0.0001904536,0.0001208836,0.0002532184,0.0001680723,0.0001395132,0.0004124026,0.0001927142,0.0003861571,0.0001352066],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000360571,"about_ca_system_score_gemma":0.0002271642,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004184242,"about_ca_topic_score_gemma":0.005192772,"domain_scores_codex":[0.9999487,0.00001026674,0.000002008754,0.0000105359,0.00001651183,0.00001187504],"domain_scores_gemma":[0.999963,0.00001280144,0.00001062996,0.000001744601,0.000006763077,0.000004962765],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004598843,0.0004247108,0.01183781,0.0003321136,0.0001633044,0.0004290908,0.00009861161,0.1278273,0.8261435,0.002102465,0.0004256912,0.02975549],"study_design_scores_gemma":[0.0000379113,0.0005283674,0.01666653,0.00001585095,0.0001461162,0.0006536592,0.0002452945,0.7431266,0.2352143,0.0009954497,0.002338979,0.00003088408],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9926992,0.0009597851,0.005318187,0.0001377318,0.000003475364,0.00001180833,0.00005548456,0.00003258654,0.0007818447],"genre_scores_gemma":[0.9953818,0.0006608544,0.003430322,0.00002031805,0.00000157354,0.000006278245,0.00008530659,0.000002429178,0.0004111172],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004184242,"threshold_uncertainty_score":0.008319795,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02501426470793353,"score_gpt":0.2883243886864286,"score_spread":0.263310123978495,"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."}}