{"id":"W2050918141","doi":"10.12688/f1000research.2-117.v2","title":"IsoCleft Finder – a web-based tool for the detection and analysis of protein binding-site geometric and chemical similarities","year":2013,"lang":"en","type":"preprint","venue":"F1000Research","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Protein Data Bank (RCSB PDB); Pairwise comparison; Similarity (geometry); Computer science; Graphical user interface; Visualization; Interface (matter); Upload; Structural alignment; Data mining; User interface; Ligand (biochemistry); Protein Data Bank; Source code; Information retrieval; Artificial intelligence; Sequence alignment; Chemistry; Protein structure; Biology; Image (mathematics); World Wide Web; Programming language; Genetics; Stereochemistry","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":[0.002253764,0.001771905,0.003025215,0.008534561,0.00102573,0.0027652,0.00310469,0.001371829,0.0221429],"category_scores_gemma":[0.004555712,0.000853562,0.001720031,0.005266622,0.0004280644,0.002211558,0.002793773,0.002123339,0.01177709],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005440239,"about_ca_system_score_gemma":0.001287865,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001419029,"about_ca_topic_score_gemma":0.001734192,"domain_scores_codex":[0.9980857,0.0002149609,0.0001720806,0.0005289044,0.0008357533,0.0001626018],"domain_scores_gemma":[0.9982449,0.000583339,0.0002841896,0.0004320487,0.0003016074,0.0001539179],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.003214211,0.001052998,0.02410783,0.004644624,0.001096622,0.002494683,0.0008152358,0.01174523,0.1136069,0.01149036,0.3881007,0.4376307],"study_design_scores_gemma":[0.0009543684,0.0008150116,0.04924039,0.0006564103,0.0004840948,0.006703416,0.0005715084,0.2303118,0.1751372,0.02499052,0.5095131,0.0006221047],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.06980911,0.002418753,0.4845079,0.000324375,0.0002769976,0.0008206331,0.1245656,0.303695,0.01358175],"genre_scores_gemma":[0.1100314,0.001110041,0.5456297,0.0004009648,0.00009759542,0.001761427,0.3193556,0.01395814,0.007655073],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.0221429,"threshold_uncertainty_score":0.07407534,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04755904203293653,"score_gpt":0.3413404979145745,"score_spread":0.293781455881638,"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."}}