{"id":"W4395674389","doi":"10.5376/bm.2024.15.0004","title":"New Methods for Predicting Drug Molecule Activity Using Deep Learning","year":2024,"lang":"en","type":"article","venue":"Bioscience Methods","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Drug; Pharmacology; Chemistry; Computer science; Computational biology; Medicine; Biology","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","scholarly_communication"],"consensus_categories":[],"category_scores_codex":[0.0129045,0.0003115729,0.0003497281,0.0004410828,0.0005501119,0.001082597,0.001449507,0.00009473733,0.00001296286],"category_scores_gemma":[0.003811624,0.0002946057,0.0002685947,0.002509495,0.0001214341,0.001776729,0.000804573,0.00041073,0.000006161419],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002394223,"about_ca_system_score_gemma":0.0007726497,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00010106,"about_ca_topic_score_gemma":0.000002132043,"domain_scores_codex":[0.9942667,0.00287895,0.000395432,0.001303695,0.0004574348,0.0006977536],"domain_scores_gemma":[0.9912369,0.007650495,0.000157005,0.0005345067,0.0001304497,0.0002906852],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000004536885,0.00001389047,0.00002094523,0.0000430171,0.00001475596,0.000003150615,0.0008632583,0.02017714,0.1389997,0.01477945,0.0000335478,0.8250466],"study_design_scores_gemma":[0.00009999259,0.00005109555,0.0002303282,0.00005574473,0.00002165189,0.000034582,0.00005020244,0.8614426,0.1101777,0.02001479,0.00752078,0.000300553],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00564333,0.001350537,0.9876335,0.0005859828,0.003304188,0.0003836516,0.000001890006,0.0006463496,0.0004506282],"genre_scores_gemma":[0.01197183,0.00001108869,0.9871361,0.0001124249,0.000269599,0.00002820549,8.968289e-7,0.0000333633,0.0004365314],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.8412655,"threshold_uncertainty_score":0.9999544,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06567589911594435,"score_gpt":0.4592195892730552,"score_spread":0.3935436901571109,"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."}}