{"id":"W4281826548","doi":"10.26434/chemrxiv-2022-bfgzt","title":"Identification of Bioactive Conformational Space of Flexible Endogenous Lipid Mediator Lysophosphoserine Based on Accessible Spaces and Activities of Conformationally Restricted Analogues","year":2022,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"Japan Society for the Promotion of Science; Cosmetology Research Foundation; Japan Agency for Medical Research and Development","keywords":"Dihedral angle; Moiety; Chemistry; Molecular dynamics; Ligand (biochemistry); Rational design; Docking (animal); Stereochemistry; Metadynamics; Molecule; Computational chemistry; Receptor; Nanotechnology; Biochemistry; Materials science; Organic chemistry; Hydrogen bond","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":[0.0001198526,0.0002041543,0.0002057065,0.0001181438,0.0001227458,0.0002453045,0.0002276093,0.0002009572,0.0006638422],"category_scores_gemma":[0.0002946544,0.0001293364,0.0002465554,0.00008098609,0.0002583683,0.0004115957,0.0002113281,0.0003408858,0.00006840714],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001707459,"about_ca_system_score_gemma":0.0001574815,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004587447,"about_ca_topic_score_gemma":0.0005227737,"domain_scores_codex":[0.9999698,0.000005325382,0.000002104289,0.000008525793,0.000007301523,0.000006890939],"domain_scores_gemma":[0.9999336,0.00002745176,0.00001374463,0.000008879367,0.000007246264,0.00000907353],"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":[0.000730383,0.0001735076,0.005179534,0.0002174894,0.0000917015,0.0003970244,0.0001860255,0.3279217,0.6463616,0.005949371,0.0001887487,0.01260287],"study_design_scores_gemma":[0.00008280722,0.0004559749,0.002595795,0.00001349508,0.00005360982,0.00007953132,0.00009176051,0.9079837,0.086213,0.001557313,0.0008473687,0.00002572328],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.98799,0.0001879388,0.0110145,0.00003409969,0.000006044228,0.00001041892,0.00003772833,0.00002472329,0.0006945485],"genre_scores_gemma":[0.9952259,0.0001897116,0.004321627,0.00001361129,0.000002123472,0.00002657672,0.0000811753,0.00001037048,0.0001288589],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006638422,"threshold_uncertainty_score":0.002220809,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01895100150641547,"score_gpt":0.2529660130019945,"score_spread":0.234015011495579,"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."}}