{"id":"W1993112212","doi":"10.1016/j.polymer.2006.09.067","title":"Computationally designed monomers for molecular imprinting of chemical warfare agents – Part V","year":2006,"lang":"en","type":"article","venue":"Polymer","topic":"Analytical chemistry methods development","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":false,"ca_institutions":"Defence Research and Development Canada; Memorial University of Newfoundland","funders":"","keywords":"Molecular imprinting; Monomer; Molecular dynamics; Intermolecular force; Molecular model; Molecular mechanics; Chemical physics; Molecular recognition; Chemistry; Molecular engineering; Computational chemistry; Imprinting (psychology); Nanotechnology; Molecule; Materials science; Polymer; Stereochemistry; Organic chemistry; Selectivity","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":[0.0003935634,0.0004786909,0.0006369554,0.0003121771,0.0004501688,0.0006511873,0.0007120893,0.0006102974,0.005670594],"category_scores_gemma":[0.0006439986,0.000350869,0.0003843056,0.0002308164,0.0003076557,0.0005634597,0.0003780602,0.000588136,0.0008096328],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000855952,"about_ca_system_score_gemma":0.001169586,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001233642,"about_ca_topic_score_gemma":0.00252585,"domain_scores_codex":[0.9998628,0.00003055242,0.000004466818,0.00001872597,0.00004832701,0.00003519085],"domain_scores_gemma":[0.9998418,0.00007678079,0.00002176747,0.00001961975,0.00002539526,0.00001460309],"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":[0.0002784248,0.000192574,0.000872565,0.0004518863,0.00005912152,0.0003073301,0.00005647562,0.8728102,0.04832911,0.03479129,0.001628878,0.0402221],"study_design_scores_gemma":[0.00006953132,0.0001331598,0.0002493667,0.00002025852,0.00002496743,0.00005115134,0.00003245748,0.9600405,0.03285725,0.0037642,0.002740695,0.00001651246],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.6157448,0.002469329,0.3200517,0.0005825465,0.0002147651,0.0003190491,0.0004246906,0.0008793029,0.05931393],"genre_scores_gemma":[0.9071738,0.0008355812,0.08358107,0.0001701564,0.0000259862,0.0003084161,0.0002468998,0.0002084641,0.007449597],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.005670594,"threshold_uncertainty_score":0.01897007,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02486396618929853,"score_gpt":0.2840530771139844,"score_spread":0.2591891109246858,"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."}}