CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

A. P. Toropova, A. A. Toropov, E. Benfenati

Research output: Contribution to journalArticlepeer-review

Abstract

Abstract Quantitative structure - activity relationships (QSARs) for binding affinity of thyroid hormone receptors based on attributes of molecular structure extracted from simplified molecular input-line entry systems (SMILES) are established using the CORAL software (http://www.insilico.eu/coral). The half maximal inhibitory concentration (IC50) is used as the measure of the binding affinity of thyroid hormone receptors. Molecular features which are statistically reliable promoters of increase and decrease for IC50 are suggested. The examples of modifications of molecular structure which lead to the increase or to the decrease of the endpoint are represented.

Original languageEnglish
Article number7993
Pages (from-to)452-461
Number of pages10
JournalEuropean Journal of Medicinal Chemistry
Volume101
DOIs
Publication statusPublished - Jul 17 2015

Keywords

  • Endocrine disrupting
  • Monte Carlo method
  • QSAR
  • Thyroid hormone receptor

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

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