{"id":"W4285729443","doi":"10.1021/acs.jmedchem.2c00582","title":"Design, Synthesis, and Biological Activity of New CB2 Receptor Ligands: from Orthosteric and Allosteric Modulators to Dualsteric/Bitopic Ligands","year":2022,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Pharmacological Receptor Mechanisms and Effects","field":"Biochemistry, Genetics and Molecular Biology","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; University of Saskatchewan","funders":"Canadian Institutes of Health Research; Ministero della Salute; Natural Sciences and Engineering Research Council of Canada; Università di Pisa; GlaxoSmithKline","keywords":"Chemistry; Allosteric regulation; G protein-coupled receptor; Functional selectivity; Receptor; Ligand (biochemistry); Allosteric modulator; Stereochemistry; Pharmacology; Biochemistry; Biology","routes":{"ca_aff":true,"ca_fund":true,"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":[0.000436067,0.0001837945,0.0004208574,0.00003338393,0.00007505079,0.00001202286,0.0002048244,0.0001350359,0.0002176349],"category_scores_gemma":[0.0003186422,0.0001406745,0.0000778933,0.0001031624,0.00006341938,0.00000735041,0.0003120362,0.0002530931,3.909051e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002895405,"about_ca_system_score_gemma":0.0001021147,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008206651,"about_ca_topic_score_gemma":1.68719e-7,"domain_scores_codex":[0.9988537,0.00007763354,0.0003299633,0.0002658178,0.0002774766,0.0001953718],"domain_scores_gemma":[0.9990271,0.0001302187,0.0003108502,0.0001247148,0.00005230647,0.0003548488],"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":[0.0009973269,0.00008685763,0.001128925,0.00003288157,0.0000825563,0.00001849826,0.0001095253,0.00002142989,0.9833856,1.910636e-7,0.001028758,0.01310747],"study_design_scores_gemma":[0.0007107891,0.001811569,0.002027829,0.00005285824,0.00006071963,0.0001292587,0.0001982037,0.00002317245,0.9926736,0.00003800808,0.002122547,0.0001514584],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964235,0.001769466,0.001073445,0.0003644542,0.0002248399,0.0001082912,0.00001594865,0.000004119507,0.00001596267],"genre_scores_gemma":[0.997703,0.0005628068,0.0009488824,0.0002612094,0.0004357572,0.00001008402,0.00000524833,0.00001225339,0.00006081855],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01295601,"threshold_uncertainty_score":0.573654,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02372931291003973,"score_gpt":0.2651181968481776,"score_spread":0.2413888839381379,"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."}}