{"id":"W2063132598","doi":"10.3109/14756366.2015.1005011","title":"<i>In silico</i>investigation of PARP-1 catalytic domains in<i>holo</i>and<i>apo</i>states for the design of high-affinity PARP-1 inhibitors","year":2015,"lang":"en","type":"article","venue":"Journal of Enzyme Inhibition and Medicinal Chemistry","topic":"PARP inhibition in cancer therapy","field":"Medicine","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Bilim Akademisi; Türkiye Bilimsel ve Teknolojik Araştırma Kurumu","keywords":"Poly ADP ribose polymerase; In silico; Rational design; Polymerase; Computational biology; Chemistry; Drug design; Binding site; Enzyme; Stereochemistry; Biochemistry; Biophysics; Biology; Genetics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001930133,0.0001928051,0.0006090063,0.0001546676,0.0000340656,0.000008743294,0.00007370543,0.0001571244,0.00001611473],"category_scores_gemma":[0.0005760528,0.0001385428,0.00008803702,0.0002857934,0.0005268995,0.0001766313,0.00002293588,0.000395597,2.780071e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001486126,"about_ca_system_score_gemma":0.0004431698,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008328071,"about_ca_topic_score_gemma":0.000006968295,"domain_scores_codex":[0.9978939,0.00008145373,0.001112166,0.0001868377,0.0005151496,0.0002105331],"domain_scores_gemma":[0.9976397,0.0006933774,0.0007974836,0.0001670737,0.0004345331,0.0002678149],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.005081232,0.0004096586,0.005793669,0.00146467,0.0001269192,0.0001229039,0.004893094,0.0008041197,0.9647149,0.0001530061,0.01567426,0.0007615109],"study_design_scores_gemma":[0.01212334,0.0008946301,0.001684343,0.001905556,0.0001703309,0.0006966266,0.002259168,0.0002836297,0.974249,0.004887844,0.0006972943,0.0001482261],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9891629,0.00278824,0.001311449,0.006071558,0.0001607906,0.0004031997,0.00002348207,0.000006557805,0.00007179988],"genre_scores_gemma":[0.9968156,0.0009825705,0.0008453854,0.0008701364,0.0003775056,0.00002564355,0.00001965208,0.00001819349,0.00004537427],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01497696,"threshold_uncertainty_score":0.564961,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.035963094925733,"score_gpt":0.2908012559770992,"score_spread":0.2548381610513661,"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."}}