Nano-QSAR Model for Predicting Cell Viability of Human Embryonic Kidney Cells

Methods Mol Biol. 2017:1601:275-290. doi: 10.1007/978-1-4939-6960-9_22.

Abstract

Traditional Quantitative Structure-Activity Relationships (QSAR) models based on molecular descriptors as translators of chemical information show some drawbacks in predicting toxicity of nanomaterials due to their unique properties and to their nonhomogeneous structure.This chapter provides instructions on how to use CORAL, freely available software for building nano-QSAR models. CORAL makes use of descriptors based on "quasi-SMILES" representing physicochemical features and/or experimental conditions as an alternative to traditional SMILES encoding chemical structure to build up predictive nano-QSAR models for cytotoxicity.

Keywords: CORAL; Cell viability; Nano-QSAR; Nanoparticles; Quasi-SMILES.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cell Line
  • Cell Survival / drug effects*
  • HEK293 Cells
  • Humans
  • Molecular Structure
  • Nanoparticles / chemistry*
  • Nanoparticles / toxicity*
  • Osmolar Concentration
  • Particle Size
  • Quantitative Structure-Activity Relationship
  • Silicon Dioxide / chemistry
  • Silicon Dioxide / toxicity
  • Software
  • Time Factors

Substances

  • Silicon Dioxide