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Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to codify chemical structure information for chiral drugs. These 3D-chiral quadratic indices make use of(More)
In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptors: atom, atom-type and total linear indices of the molecular pseudograph's atom adjacency matrix.(More)
The high interest in the prediction of the intestinal absorption for New Chemical Entities (NCEs) is generated by the increasing rate in the synthesis of compounds by combinatorial chemistry and the(More)
A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This approach is based on the calculation of the non-stochastic and stochastic linear indices of the(More)