{"id":"W2068558348","doi":"10.1016/j.bmc.2007.10.076","title":"Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening","year":2007,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":69,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université Laval","funders":"University of Jordan; Fonds Québécois de la Recherche sur la Nature et les Technologies","keywords":"Pharmacophore; Quantitative structure–activity relationship; Chemistry; Loo; In silico; Stereochemistry; Docking (animal); Computational biology; 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":[0.001119958,0.0002402744,0.0004323656,0.0001919501,0.00005337974,0.00004908086,0.0005467096,0.0001130245,0.00001712335],"category_scores_gemma":[0.0001369279,0.0002374241,0.0001303844,0.001763797,0.00007887646,0.0003972346,0.0002902523,0.0002747111,8.095006e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009630959,"about_ca_system_score_gemma":0.0001832438,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003170714,"about_ca_topic_score_gemma":0.0000126577,"domain_scores_codex":[0.9977568,0.0000448111,0.0006283597,0.0005779429,0.000633174,0.0003589613],"domain_scores_gemma":[0.9989147,0.0002614572,0.0001955389,0.000345697,0.00006394952,0.0002187236],"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":[0.00006192442,0.00008669883,0.007700573,0.00008439018,0.0002088508,0.00004100111,0.000778024,0.003469923,0.9681205,0.00002853356,0.0003766106,0.01904296],"study_design_scores_gemma":[0.001182422,0.00003026845,0.00302479,0.0001109062,0.0001932212,0.00002942155,0.0003165849,0.4156134,0.5787067,0.0003863821,0.00005379859,0.0003521479],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5085391,0.001081688,0.4899749,0.000179255,0.00007645136,0.00004821124,0.000002416036,0.00002398424,0.00007398176],"genre_scores_gemma":[0.9850401,0.00003692069,0.01450947,0.0001100937,0.0001734051,0.000001313007,0.00001999107,0.00001486674,0.00009381924],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.476501,"threshold_uncertainty_score":0.9681872,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01509255254330027,"score_gpt":0.2873349940339411,"score_spread":0.2722424414906409,"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."}}