title: Retrospective group fusion similarity search based on eROCE evaluation metric.
abstract: In this study, a simple evaluation metric, denoted as eROCE was proposed to measure the early enrichment of predictive methods. We demonstrated the superior robustness of eROCE compared to other known metrics throughout several active to inactive ratios ranging from 1:10 to 1:1000. Group fusion similarity search was investigated by varying 16 similarity coefficients, five molecular representations (binary and non-binary) and two group fusion rules using two reference structure set sizes. We used a dataset of 3478 actives and 43,938 inactive molecules and the enrichment was analyzed by means of eROCE. This retrospective study provides optimal similarity search parameters in the case of ALDH1A1 inhibitors.
authors: Institute of Chemistry of Romanian Academy Timisoara, Department of Computational Chemistry, Mihai Viteazul Avenue 24, Timisoara 300223, Romania.
authors: Sorin I
authors: SI
authors: Avram
authors: Luminita
authors: L
authors: Crisan
authors: Alina
authors: A
authors: Bora
authors: Liliana M
authors: LM
authors: Pacureanu
authors: Stefana
authors: S
authors: Avram
authors: Ludovic
authors: L
authors: Kurunczi
mesh_terms: D000444:Aldehyde Dehydrogenase / Q000037:antagonists & inhibitors / Q000378:metabolism; D000080924:Aldehyde Dehydrogenase 1 Family; D000465:Algorithms; D019295:Computational Biology; D016208:Databases, Factual; D004791:Enzyme Inhibitors / Q000737:chemistry; D006801:Humans; D050697:Retinal Dehydrogenase
chemical_list: D004791:Enzyme Inhibitors; D000080924:Aldehyde Dehydrogenase 1 Family; D000444:Aldehyde Dehydrogenase; C510223:ALDH1A1 protein, human; D050697:Retinal Dehydrogenase