{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001305026,0.001360381,0.001466088,0.001957211,0.0002899233,0.001113504,0.0019085,0.001229155,0.002284206],"category_scores_gemma":[0.003501844,0.0007121459,0.001182349,0.001779861,0.0006601989,0.0021934,0.001196845,0.002403485,0.0009133688],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001228656,"about_ca_system_score_gemma":0.001464443,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005471433,"about_ca_topic_score_gemma":0.007284742,"domain_scores_codex":[0.9994868,0.0001023731,0.00004382574,0.000103849,0.0002236206,0.00003948266],"domain_scores_gemma":[0.9988953,0.0005704458,0.0001640452,0.0001180106,0.0002059663,0.00004612454],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007966706,0.0001394373,0.002222249,0.0005212458,0.0002491969,0.00005666259,0.00003893894,0.5411792,0.004529033,0.03314242,0.005631339,0.4122106],"study_design_scores_gemma":[0.000008687458,0.00001497759,0.0001455953,0.00002420554,0.00001468801,0.00001543101,0.000002627726,0.9865935,0.0009671353,0.01032837,0.001876168,0.000008620131],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.004725962,0.004958766,0.985635,0.0006497746,0.0001443299,0.0000613329,0.0003319481,0.00122026,0.002272741],"genre_scores_gemma":[0.3237825,0.01502552,0.6449569,0.001359849,0.0005711241,0.0004784367,0.001865419,0.0003454046,0.01161477],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005471433,"threshold_uncertainty_score":0.01087916,"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."}}