{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003344969,0.0006423745,0.0006104104,0.0006699136,0.0004798824,0.0001855516,0.001103299,0.0009462673,0.000007783794],"category_scores_gemma":[0.0009738448,0.0005958221,0.0002779422,0.001305166,0.0009882868,0.00006869216,0.001072219,0.001329217,7.7947e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005246413,"about_ca_system_score_gemma":0.000204046,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005176351,"about_ca_topic_score_gemma":0.004018053,"domain_scores_codex":[0.9963351,0.0003006234,0.001178063,0.0008872407,0.000594495,0.0007044888],"domain_scores_gemma":[0.9962187,0.0002880876,0.0005575606,0.001970355,0.0005496015,0.0004157421],"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":[0.0001625825,0.0002088838,0.0004326057,0.00007982687,0.0002033034,0.000005958829,0.0002466481,0.0001286259,0.9972918,0.0003382687,0.0004964564,0.0004050439],"study_design_scores_gemma":[0.002466361,0.0004115689,0.002965475,0.00008069575,0.0001120119,0.0001726666,0.0003578748,0.0003574587,0.9017051,0.001722787,0.08920263,0.0004453015],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993869,0.002203029,0.001124481,0.0007998463,0.0003368965,0.0006494617,0.000563635,0.00006039713,0.0003932343],"genre_scores_gemma":[0.9956838,0.0009257557,0.00121314,0.0001801203,0.0002130638,0.00007981069,0.001574212,0.00008112386,0.00004898815],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09558663,"threshold_uncertainty_score":0.9996493,"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."}}