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

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

Research output: Contribution to journalArticle

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

Fingerprint

Thyroid Hormone Receptors
Molecular Structure
Molecular structure
Inhibitory Concentration 50
Ligands
Quantitative Structure-Activity Relationship
Software

Keywords

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

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

Cite this

CORAL : Prediction of binding affinity and efficacy of thyroid hormone receptor ligands. / Toropova, A. P.; Toropov, A. A.; Benfenati, E.

In: European Journal of Medicinal Chemistry, Vol. 101, 7993, 17.07.2015, p. 452-461.

Research output: Contribution to journalArticle

@article{db7ea047b77643acae94af2bcda3089e,
title = "CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands",
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.",
keywords = "Endocrine disrupting, Monte Carlo method, QSAR, Thyroid hormone receptor",
author = "Toropova, {A. P.} and Toropov, {A. A.} and E. Benfenati",
year = "2015",
month = "7",
day = "17",
doi = "10.1016/j.ejmech.2015.07.012",
language = "English",
volume = "101",
pages = "452--461",
journal = "European Journal of Medicinal Chemistry",
issn = "0223-5234",
publisher = "Elsevier Masson SAS",

}

TY - JOUR

T1 - CORAL

T2 - Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

AU - Toropova, A. P.

AU - Toropov, A. A.

AU - Benfenati, E.

PY - 2015/7/17

Y1 - 2015/7/17

N2 - 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.

AB - 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.

KW - Endocrine disrupting

KW - Monte Carlo method

KW - QSAR

KW - Thyroid hormone receptor

UR - http://www.scopus.com/inward/record.url?scp=84937199592&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84937199592&partnerID=8YFLogxK

U2 - 10.1016/j.ejmech.2015.07.012

DO - 10.1016/j.ejmech.2015.07.012

M3 - Article

C2 - 26188619

AN - SCOPUS:84937199592

VL - 101

SP - 452

EP - 461

JO - European Journal of Medicinal Chemistry

JF - European Journal of Medicinal Chemistry

SN - 0223-5234

M1 - 7993

ER -