Pere Constans

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A quantum similarity measure between two molecules is normally identified with the maximum value of the overlap of the corresponding molecular electron densities. The electron density overlap is a function of the mutual positioning of the compared molecules, requiring the measurement of similarity, a solution of a multiple-maxima problem. Collapsing the(More)
Expressing molecular electron densities as linear combinations of Guassian 1S spherical functions extends accurate computations of ab initio quantum molecular similarity measures to large systems. These approximate least squares fitted functions lose the density of probability statistical meaning since some coefficients might be negative. A new algorithm(More)
We present a new approach to automatically define a quasi-optimal minimal set of pharmacophoric points mapping the interaction properties of a user-defined ligand binding site. The method is based on a fitting algorithm where a grid of sampled interaction energies of the target protein with small chemical fragments in the binding site is approximated by a(More)
The evaluation of the electron density based similarity function scales quadratically with respect to the size of the molecules for simplified, atomic shell densities. Due to the exponential decay of the function's atom-atom terms most interatomic contributions are numerically negligible on large systems. An improved algorithm for the evaluation of the(More)
Several nonparametric regressors have been applied to modeling quantitative structure-activity relationship (QSAR) data. The simplest regressor, the Nadaraya-Watson, was assessed in a genuine multivariate setting. Other regressors, the local linear and the shifted Nadaraya-Watson, were implemented within additive modelssa computationally more expedient(More)
An approximate textual retrieval algorithm for searching sources with high levels of defects is presented. It considers splitting the words in a query into two overlapping segments and subsequently building composite regular expressions from interlacing subsets of the segments. This procedure reduces the probability of missed occurrences due to source(More)