Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
نویسنده
چکیده
Topological (2D) Fuzzy Pharmacophore Triplets (2DFPT), 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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