{"id":"W2770128356","doi":"10.1007/978-1-4939-7465-8_7","title":"Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts","year":2017,"lang":"en","type":"review","venue":"Methods in molecular biology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Chemistry; Protein ligand; Computational biology; Nanotechnology; Biology; Biochemistry; Materials science","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":[0.001581218,0.001414521,0.001163293,0.002871983,0.0002944065,0.001389733,0.002317577,0.001127775,0.00322268],"category_scores_gemma":[0.003774615,0.0004876551,0.0008159326,0.002516427,0.001239547,0.001968004,0.001143891,0.002234739,0.002094744],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008575415,"about_ca_system_score_gemma":0.001741974,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001394067,"about_ca_topic_score_gemma":0.001711406,"domain_scores_codex":[0.9994534,0.0001306178,0.00004041534,0.00008705157,0.000260031,0.00002857965],"domain_scores_gemma":[0.9983624,0.001159425,0.0001070518,0.00009855722,0.0002366584,0.00003607575],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00002870644,0.00006032685,0.0002234418,0.007098898,0.000105639,0.0000621276,0.00003938754,0.003833791,0.002064591,0.04426711,0.01696823,0.9252478],"study_design_scores_gemma":[0.00004297226,0.0001018037,0.0007465432,0.005329102,0.0002060123,0.0009062662,0.00006039084,0.01516776,0.006956587,0.09027091,0.8801091,0.0001025197],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0007351513,0.8769806,0.1091756,0.001650834,0.001038139,0.0001010562,0.0002355433,0.0003386006,0.009744441],"genre_scores_gemma":[0.007017313,0.9143391,0.07378325,0.0006266783,0.0007069828,0.0001400407,0.0002812363,0.00006064167,0.003044655],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.00322268,"threshold_uncertainty_score":0.01078093,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.2209847682552706,"score_gpt":0.5628647454039558,"score_spread":0.3418799771486852,"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."}}