{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001346693,0.0001482711,0.0002675748,0.00002181161,0.00003381269,0.000007062543,0.0003873067,0.0001301917,0.0002489977],"category_scores_gemma":[0.00006855749,0.00008207392,0.0001450726,0.0001046704,0.0002648793,0.000004972603,0.0000623775,0.0003604474,1.296815e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001766126,"about_ca_system_score_gemma":0.0002041099,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001136671,"about_ca_topic_score_gemma":0.000005083857,"domain_scores_codex":[0.9985922,0.00005532127,0.0004553556,0.0001187864,0.000601748,0.0001765785],"domain_scores_gemma":[0.9989203,0.00001351591,0.0003724991,0.0002550745,0.0003116461,0.0001269484],"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":[0.0004697999,0.00008017277,0.0004289201,0.0001044656,0.0001624972,0.000005752458,0.00004253809,0.0002032205,0.9976207,0.000004254661,0.0002420965,0.0006355603],"study_design_scores_gemma":[0.001400813,0.0002716513,0.0012985,0.0001309924,0.00008090026,0.0002829572,0.0001337016,0.0000382292,0.99563,0.00003621092,0.0006114657,0.0000845282],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976141,0.0006242082,0.0005120452,0.0001720284,0.00002834692,0.00007758463,0.00003568114,0.000001371983,0.0009346727],"genre_scores_gemma":[0.9992681,0.00007896335,0.0001971999,0.00004648078,0.0001186645,8.936238e-7,0.00002666696,0.00001126287,0.0002517701],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001990671,"threshold_uncertainty_score":0.3346877,"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."}}