{"id":"W1990399577","doi":"10.1007/s10822-011-9440-2","title":"Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information","year":2011,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":687,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Bundesministerium für Bildung und Forschung; Alexander von Humboldt-Stiftung","keywords":"Computer science; Cheminformatics; Chemical database; Set (abstract data type); Database; Resource (disambiguation); World Wide Web; Variety (cybernetics); Web application; Domain (mathematical analysis); Data mining; Data science; Artificial intelligence; Bioinformatics","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":[0.00288057,0.002226951,0.002107267,0.002994547,0.0007328835,0.003262874,0.00499958,0.002085862,0.05695035],"category_scores_gemma":[0.005750969,0.001096342,0.001816831,0.00371754,0.0005538606,0.004891587,0.003632618,0.002773499,0.03651449],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007114351,"about_ca_system_score_gemma":0.002689145,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001716892,"about_ca_topic_score_gemma":0.001549273,"domain_scores_codex":[0.9985789,0.0002590894,0.0001382943,0.0002720955,0.0006165586,0.0001350929],"domain_scores_gemma":[0.9977186,0.0007378724,0.0002044736,0.0007865361,0.0003291841,0.0002233397],"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":[0.001730616,0.0006100003,0.002148387,0.004222153,0.0005309338,0.000708294,0.0002419055,0.02286271,0.01959317,0.03834203,0.657164,0.2518459],"study_design_scores_gemma":[0.0007449147,0.0002448329,0.001788396,0.000332078,0.0002132471,0.0005613235,0.00004921498,0.09924941,0.03192726,0.04102425,0.8235801,0.0002849346],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.003765594,0.002036383,0.4081971,0.0008765603,0.0006535233,0.0006399525,0.1229045,0.4410089,0.0199174],"genre_scores_gemma":[0.05204189,0.005775246,0.4709598,0.001394772,0.0004780389,0.002683519,0.3903346,0.05390333,0.02242886],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.05695035,"threshold_uncertainty_score":0.1905179,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1270910022138917,"score_gpt":0.2838176523126851,"score_spread":0.1567266500987934,"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."}}