{"id":"W4392906489","doi":"10.1021/acs.jmedchem.3c02308","title":"Discovery of Conformationally Constrained ALK2 Inhibitors","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Glioma Diagnosis and Treatment","field":"Medicine","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canada Research Chairs; University of Toronto; Ontario Institute for Cancer Research; University of New Brunswick","funders":"Structural Genomics Consortium; Eshelman Institute for Innovation, University of North Carolina at Chapel Hill; Horizon 2020 Framework Programme; AbbVie; European Commission; Novartis Pharma; Kungliga Tekniska Högskolan; Canada Foundation for Innovation; Ontario Genomics Institute; Government of Ontario; Ontario Genomics; Consejo Nacional de Ciencia y Tecnología; Wellcome Trust; Fundação de Amparo à Pesquisa do Estado de São Paulo; Diamond Light Source; Genome Canada; European Federation of Pharmaceutical Industries and Associations; Takeda Pharmaceutical Company; Janssen Pharmaceuticals; Merck KGaA; Merck; Bayer; Pfizer; McGill University; Boehringer Ingelheim","keywords":"Chemistry; Chemical space; Amine gas treating; Drug discovery; In vivo; Pharmacokinetics; Potency; Scaffold; Combinatorial chemistry; Pharmacology; Computational biology; Ether; Stereochemistry; Biochemistry; In vitro; Biomedical engineering; Organic chemistry; Biotechnology; Medicine","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002460984,0.0004915766,0.0002728225,0.0002388685,0.0001098167,0.0003729933,0.0004625513,0.0004067968,0.003578717],"category_scores_gemma":[0.0001773311,0.000197251,0.0002508441,0.0001704349,0.0001595046,0.0003728687,0.0003644639,0.0007112754,0.0009923162],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003071015,"about_ca_system_score_gemma":0.0002117933,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004551083,"about_ca_topic_score_gemma":0.001121516,"domain_scores_codex":[0.9998826,0.00001713518,0.000005950728,0.00002470998,0.00004208825,0.00002758404],"domain_scores_gemma":[0.9999443,0.000008548112,0.00001824823,0.000006187995,0.00001114635,0.00001153251],"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":[0.0003459376,0.0001283982,0.0002293862,0.0001438628,0.000041931,0.0002080298,0.00003406974,0.002387496,0.9732818,0.0009151968,0.00132628,0.02095751],"study_design_scores_gemma":[0.0002202491,0.001562773,0.001104048,0.00001879807,0.00005644422,0.0004079586,0.00003194672,0.007603438,0.9628041,0.000352569,0.02580244,0.00003521614],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.914825,0.01323251,0.03993487,0.0009233906,0.0001836062,0.0005043744,0.002837771,0.001078573,0.02647989],"genre_scores_gemma":[0.9567124,0.006587391,0.02014528,0.0005140206,0.00005698875,0.0002285576,0.002074664,0.00008416924,0.01359658],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003578717,"threshold_uncertainty_score":0.01197201,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00870756648323593,"score_gpt":0.2665670475914402,"score_spread":0.2578594811082042,"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."}}