{"id":"W3162606703","doi":"10.1002/jcc.26551","title":"<scp>QSARINS</scp>‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity","year":2021,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"The Scarborough Hospital; University of Toronto","funders":"European Chemical Industry Council","keywords":"Computer science; Software; Profiling (computer programming); Suite; Aquatic toxicology; In silico; Software tool; Chemical toxicity; Software engineering; Biochemical engineering; Environmental chemistry; Chemistry; Operating system; Toxicity; Engineering","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001446987,0.002439047,0.001428145,0.001464527,0.0005501951,0.00153466,0.003185251,0.001375193,0.132939],"category_scores_gemma":[0.003148471,0.001329891,0.001761715,0.001078912,0.0005849306,0.001834434,0.001815757,0.002337597,0.05806804],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008581324,"about_ca_system_score_gemma":0.001689961,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002920449,"about_ca_topic_score_gemma":0.00311138,"domain_scores_codex":[0.9992829,0.00009227639,0.00007158885,0.0001249986,0.0003547045,0.00007349735],"domain_scores_gemma":[0.9985008,0.0007069219,0.0001505299,0.0001915152,0.0003466236,0.0001035995],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0008951672,0.0002088383,0.002432921,0.002741394,0.0003560644,0.0005385077,0.0001453063,0.01235044,0.02085301,0.006739932,0.8388394,0.1138991],"study_design_scores_gemma":[0.001438374,0.0003789073,0.004034278,0.0003091298,0.0002033409,0.0008336975,0.00003982054,0.12341,0.06739801,0.01243092,0.7890878,0.0004357879],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.008083855,0.0007681236,0.1846542,0.0007454738,0.0004164477,0.000649446,0.1292037,0.6454691,0.03000975],"genre_scores_gemma":[0.08394453,0.001944046,0.1988856,0.003372185,0.0003388867,0.003066574,0.4145087,0.2289983,0.06494126],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.132939,"threshold_uncertainty_score":0.4447253,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02673511348908201,"score_gpt":0.2745817567170897,"score_spread":0.2478466432280077,"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."}}