{"id":"W2050038884","doi":"10.1021/jm000114l","title":"Crystal Structure of the Hydrated Strontium Salt of Methotrexate:  Two Independent Molecules with Different Conformations","year":2000,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"National Institute of Allergy and Infectious Diseases","keywords":"Chemistry; Molecule; Conformational isomerism; Hydrogen bond; Crystallography; Crystal structure; Triclinic crystal system; Pteridine; Stereochemistry; Dihydrofolate reductase; Enzyme","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":[0.0001503429,0.0002402486,0.0005946137,0.0001289139,0.0002945005,0.0008249961,0.0006320224,0.000481277,0.001456187],"category_scores_gemma":[0.0004863852,0.0002442195,0.0001522911,0.0003583592,0.00044958,0.0002568957,0.0002360145,0.0007465546,0.0005295047],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00082423,"about_ca_system_score_gemma":0.0006553749,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00177294,"about_ca_topic_score_gemma":0.001530056,"domain_scores_codex":[0.999824,0.00003042969,0.00001361893,0.00004195278,0.00007483336,0.00001524569],"domain_scores_gemma":[0.9998535,0.00002532281,0.00004314397,0.00001343285,0.00002879737,0.00003574578],"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":[0.00122043,0.000168973,0.004572275,0.0004809943,0.0000902721,0.0008894816,0.0003400201,0.006305134,0.9468263,0.00670156,0.004048171,0.02835636],"study_design_scores_gemma":[0.003389426,0.00219303,0.03655712,0.0001888419,0.0002883131,0.005448722,0.000578101,0.05649073,0.6970109,0.003757471,0.1939002,0.0001971778],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9751647,0.006514955,0.00708577,0.0008940496,0.0001377625,0.0001157864,0.001554449,0.0003390239,0.008193713],"genre_scores_gemma":[0.9658668,0.003623577,0.02035668,0.000305658,0.00004856983,0.00009582734,0.004202812,0.00005373817,0.005446197],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00177294,"threshold_uncertainty_score":0.005980194,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005357878835629751,"score_gpt":0.2511402493979061,"score_spread":0.2457823705622764,"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."}}