title: Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure-activity relationship perturbation model.
abstract: OBJECTIVE
  We introduce the first quantitative structure-activity relationship (QSAR) perturbation model for probing multiple antibacterial profiles of nanoparticles (NPs) under diverse experimental conditions.
  
  
  METHODS
  The dataset is based on 300 nanoparticles containing dissimilar chemical compositions, sizes, shapes and surface coatings. In general terms, the NPs were tested against different bacteria, by considering several measures of antibacterial activity and diverse assay times. The QSAR perturbation model was created from 69,231 nanoparticle-nanoparticle (NP-NP) pairs, which were randomly generated using a recently reported perturbation theory approach.
  
  
  RESULTS
  The model displayed an accuracy rate of approximately 98% for classifying NPs as active or inactive, and a new copper-silver nanoalloy was correctly predicted by this model with consensus accuracy of 77.73%.
  
  
  CONCLUSIONS
  Our QSAR perturbation model can be used as an efficacious tool for the virtual screening of antibacterial nanomaterials.
authors.affiliation: REQUIMTE/Department of Chemistry & Biochemistry, University of Porto, 4169-007 Porto, Portugal.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Speck-Planche
authors.forename: Valeria V
authors.initials: VV
authors.lastname: Kleandrova
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.forename: Maria Natália D  S
authors.initials: MN
authors.lastname: Cordeiro
mesh_terms: D000497:Alloys / Q000737:chemistry; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology*; D004926:Escherichia coli / Q000187:drug effects; D008826:Microbial Sensitivity Tests; D050997:Nanomedicine / Q000379:methods*; D053758:Nanoparticles / Q000737:chemistry*; D049329:Nanostructures / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013211:Staphylococcus aureus / Q000187:drug effects
chemical_list: D000497:Alloys; D000900:Anti-Bacterial Agents
keywords: QSAR; antibacterial activity; moving average approach; nanoparticle; perturbation