Patrick Bultinck

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Using multicentre delocalization indices, the ring current maps of a large set of polycyclic aromatic hydrocarbons (PAH) are reconstructed and compared with ab initio computations of the same maps in the pseudo-pi version of the ipsocentric approach to magnetic response. The quality of the comparison indicates that both delocalization and ring current(More)
The toxicological structure-activity relationships are investigated using conceptual DFT based descriptors like global and local electrophilicities. In the present work the usefulness of electrophilicity in predicting toxicity of several polyaromatic hydrocarbons (PAH) is assessed. The toxicity is expressed through biological activity data (pIC50) defined(More)
The applicability of the electronegativity equalization method (EEM) is investigated for the calculation of atoms-in-molecules charges in prototypical organic molecules. A large training set of molecules was composed, comprising H, C, N, O, and F. Geometries and atomic charges are calculated at the B3LYP/6-31G* level, and from the calculated charges,(More)
Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors. A(More)
A large number of local aromaticity indices for the benzenoid rings in polyaromatic hydrocarbons is computed. The results are interpreted, supporting Clar's hypothesis, and mutual correlations are investigated. It is shown that there are good correlations between all indices that strictly allow comparing benzenoid character. Poor correlations are found with(More)
The local aromaticity of benzenoid rings is examined by means of the Polansky index (P) and generalized population analysis (GPA). The results are found to agree very well with recently published circuit-condensed ring currents and magnetic-energetic aromaticity indices, but no correlation is found with nucleus independent chemical shifts (NICS). This is(More)
The use of the molecular quantum similarity overlap measure for molecular alignment is investigated. A new algorithm is presented, the quantum similarity superposition algorithm (QSSA), expressing the relative positions of two molecules in terms of mutual translation in three Cartesian directions and three Euler angles. The quantum similarity overlap is(More)
A new computer program has been designed to build and analyze quantitative-structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications. ARTE-QSAR produces an easy(More)
The calculation of molecular quantum similarity measures using the molecular electron density requires the electron density and molecular alignment between two molecules. To obtain meaningful quantum similarity matrices, the electron density should be calculated efficiently and accurately and the alignment should be internally consistent. The internal(More)