Virtual screening for aryl hydrocarbon receptor binding prediction

Elena Lo Piparo, Konrad Koehler, Antonio Chana, Emilio Benfenati

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The overall goal of this study has been to validate computational models for predicting aryl hydrocarbon receptor (AhR) binding. Due to the unavailability of the AhR X-ray crystal structure we have decided to use QSARs models for the binding prediction virtual screening. We have built up CoMFA, Volsurf, and HQSAR models using as a training set 84 AhR ligands. Additionally, we have built a hybrid model combining two of the final selected models in order to give a single operational system. The results show that CoMFA, VolSurf, HQSAR, and the hybrid models gives good results (R2 equal to 0.91, 0.79, 0.85, and 0.82 and q2 0.62, 0.58, 0.62, and 0.70, respectively). Since the techniques analyzed show a good correlation and good prediction also for an external test set, particularly the HQSAR and the hybrid model, we can conclude that these models can be used for predicting AhR binding in virtual screening.

Original languageEnglish
Pages (from-to)5702-5709
Number of pages8
JournalJournal of Medicinal Chemistry
Volume49
Issue number19
DOIs
Publication statusPublished - Sep 21 2006

Fingerprint

Aryl Hydrocarbon Receptors
Screening
Quantitative Structure-Activity Relationship
X-Rays
Ligands
Crystal structure
X rays

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Virtual screening for aryl hydrocarbon receptor binding prediction. / Lo Piparo, Elena; Koehler, Konrad; Chana, Antonio; Benfenati, Emilio.

In: Journal of Medicinal Chemistry, Vol. 49, No. 19, 21.09.2006, p. 5702-5709.

Research output: Contribution to journalArticle

Lo Piparo, Elena ; Koehler, Konrad ; Chana, Antonio ; Benfenati, Emilio. / Virtual screening for aryl hydrocarbon receptor binding prediction. In: Journal of Medicinal Chemistry. 2006 ; Vol. 49, No. 19. pp. 5702-5709.
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