 Poster presentationTopological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprintsD Horvath UMR 8576 CNRS – University of Lille, 59655 Villeneuve d'Ascq, France  corresponding author email
from 3rd German Conference on Chemoinformatics Goslar, Germany. 11-13 November 2007 Chemistry Central Journal 2008,
2(Suppl 1):P3doi:10.1186/1752-153X-2-S1-P3 First paragraph (this article has no abstract)
Topological (2D) Fuzzy Pharmacophore Triplets (2D-FPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate Quantitative Structure-Activity Relationships (QSAR). Thirteen data sets for which state-of-the-art QSAR models were reported in literature were revisited in order to benchmark 2D-FPT biological activity-explanatory propensities. Linear and non-linear QSAR models were constructed for each compound series (following the original author's splitting into training/validation subsets) with three different 2D-FPT versions, using the Genetic Algorithm (GA)-based Stochastic QSAR Sampler (SQS) to pick relevant triplets and fit their coefficients. | 
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