{"id":"W4416822209","doi":"10.1016/j.rechem.2025.102929","title":"Computational investigation of indenol derivatives as multitarget inhibitors of EGFR, VEGFR2, CDK6 and COX-2 for potential colorectal cancer therapy","year":2025,"lang":"en","type":"article","venue":"Results in Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Merck Canada Inc. (Canada)","funders":"","keywords":"In silico; Hydrogen bond; Lipinski's rule of five; Docking (animal); Colorectal cancer; Small molecule; Enzyme; Molecule; EGFR inhibitors; Molecular model","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":[0.0003842424,0.0009605258,0.001417492,0.0009395248,0.0003855288,0.0009468645,0.0009738272,0.0008860299,0.003849574],"category_scores_gemma":[0.0005657231,0.0003975336,0.001215674,0.0006994365,0.0002148673,0.0004558668,0.0004407274,0.0005367821,0.0003367311],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006280856,"about_ca_system_score_gemma":0.001181685,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007043823,"about_ca_topic_score_gemma":0.01019199,"domain_scores_codex":[0.9998977,0.00003010896,0.000006660731,0.00001510675,0.00002393247,0.00002641807],"domain_scores_gemma":[0.9998379,0.00009425842,0.00001956709,0.000007871153,0.00002253617,0.00001786691],"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":[0.0004157255,0.0002282376,0.003297159,0.000477494,0.0002414003,0.0003999976,0.00002235318,0.9791126,0.003089131,0.002552537,0.0014752,0.008688294],"study_design_scores_gemma":[0.00009200886,0.000183306,0.000429141,0.00001710989,0.0001014439,0.00005232467,0.00002883823,0.9958993,0.001011323,0.0006755175,0.001501477,0.00000817331],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9243295,0.008376245,0.03693201,0.001159644,0.0001793649,0.0002967743,0.00412533,0.0008935421,0.02370756],"genre_scores_gemma":[0.9639701,0.002547591,0.02645224,0.0002669716,0.00004162853,0.0002743173,0.00290859,0.00007304292,0.00346545],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007043823,"threshold_uncertainty_score":0.0140056,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0143881510230526,"score_gpt":0.3165825989592762,"score_spread":0.3021944479362235,"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."}}