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Alignment of molecules is a crucial and time-consuming step in any 3D-QSAR study. For this reason, the field interaction and geometrical overlap (FIGO) procedure presented in this paper is particularly relevant because it can provide an objective and automatic superposition of ligands through the computation of an appropriate alignment index (AI). Ligand(More)
A method (FILO, Field Interaction Ligand Optimization) for obtaining the optimal molecular interaction field was developed on the basis of the Simplex optimization procedure applied to a matrix of interaction energies obtained by performing a GRID computation on a suitable data set. The FILO procedure was tested on a set of nine HIV-1 protease inhibitors(More)
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