{"id":"W2089056092","doi":"10.1107/s0108270110037121","title":"Bis[(1<i>S</i>)-1,4-azanediyl-1-(9-deazaadenin-9-yl)-1,4-dideoxy-5-methylsulfanyl-<scp>D</scp>-ribitol] tetrakis(hydrochloride) monohydrate: structure, DFT energy and ligand docking results of a potent methylthioadenosine phosphorylase inhibitor found in different molecular conformations","year":2010,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Crystal Structure Communications","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Dication; Density functional theory; Hydrogen bond; Ligand (biochemistry); Conformational isomerism; Crystallography; Ab initio; Docking (animal); Theoretical chemistry; Stereochemistry; Computational chemistry; Crystal structure; Molecule; Supramolecular chemistry; 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":[0.0000507656,0.0001703706,0.0001669061,0.0000827983,0.00007516129,0.0001489835,0.0003420912,0.0001619645,0.002352887],"category_scores_gemma":[0.0000739566,0.00009346909,0.00007043411,0.0001110623,0.0001161915,0.0001003764,0.00009483148,0.000217526,0.0003204675],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000217042,"about_ca_system_score_gemma":0.0001526485,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001695283,"about_ca_topic_score_gemma":0.002420717,"domain_scores_codex":[0.9999683,0.000003169789,0.000001982919,0.000007209932,0.00001245159,0.00000685433],"domain_scores_gemma":[0.9999744,0.000003813955,0.000007311032,0.000001559281,0.000003038715,0.00001005795],"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":[0.0009705907,0.0001331765,0.001095643,0.0001267208,0.00002550979,0.0001094257,0.00002694579,0.01690873,0.9716406,0.0007419087,0.0007169837,0.007503635],"study_design_scores_gemma":[0.0002412519,0.002023473,0.004599746,0.0000115132,0.00004340293,0.0002866823,0.00004760433,0.08187408,0.9076739,0.0001527895,0.003024088,0.00002146956],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967104,0.0003065812,0.0009198484,0.00004905865,0.000007721303,0.000007348449,0.0002271367,0.00008354156,0.001688397],"genre_scores_gemma":[0.9967169,0.0002211555,0.001423932,0.00001503899,0.000002013747,0.000005912617,0.0004463487,0.00001460768,0.001154007],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002352887,"threshold_uncertainty_score":0.007871211,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00742524006086422,"score_gpt":0.2443178700810469,"score_spread":0.2368926300201827,"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."}}