{"id":"W4403060025","doi":"10.1039/d4nj00727a","title":"Synthesis of a thiophene-based fluorinated library applied to fragment-based drug discovery <i>via</i><sup>19</sup>F NMR with confirmed binding to mutant HRAS<sup>G12V</sup>","year":2024,"lang":"en","type":"article","venue":"New Journal of Chemistry","topic":"ATP Synthase and ATPases Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University; Institut National de la Recherche Scientifique","funders":"","keywords":"Chemistry; Drug discovery; Thiophene; Fragment (logic); Combinatorial chemistry; Mutant; Stereochemistry; Fluorine-19 NMR; Nuclear magnetic resonance spectroscopy; Organic chemistry; Biochemistry; Programming language","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":[0.0003691379,0.0004667578,0.0006386348,0.0002085584,0.0001031482,0.0002095658,0.0007477232,0.0002588347,0.0003292449],"category_scores_gemma":[0.0002018989,0.0003789553,0.0003524465,0.0006111652,0.0001283506,0.00004858949,0.0001818394,0.0004849932,0.00001829578],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008845593,"about_ca_system_score_gemma":0.001944403,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002221842,"about_ca_topic_score_gemma":0.000001236992,"domain_scores_codex":[0.997089,0.00007662739,0.0007787886,0.0006191581,0.000815505,0.0006209084],"domain_scores_gemma":[0.9979645,0.0002421816,0.0002479241,0.0005883419,0.0001469481,0.0008100735],"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":[0.002208772,0.0002074128,0.000271236,0.0006576868,0.0003714102,0.0003304113,0.0001145303,0.01908957,0.9675534,0.000006572191,0.00647056,0.002718411],"study_design_scores_gemma":[0.001350172,0.0003233084,0.00001505941,0.001026025,0.0001389728,0.0000542023,0.0004276347,0.0008563496,0.982936,0.00001567204,0.01242257,0.0004340457],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9896417,0.0008010421,0.006282924,0.001528037,0.00003517644,0.0003325705,0.0001821517,0.00003710873,0.001159293],"genre_scores_gemma":[0.9953029,0.0000694543,0.002085287,0.0005406269,0.0006183152,0.00003886951,0.00009613467,0.0001135313,0.001134896],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01823322,"threshold_uncertainty_score":0.9998662,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007321291928861166,"score_gpt":0.240738145549596,"score_spread":0.2334168536207348,"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."}}