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The assembly of large compound libraries for the purpose of screening against various receptor targets to identify chemical leads for drug discovery programs has created a need for methods to measure the molecular diversity of such libraries. The method described here, for which we propose the acronym RESIS (for Receptor Site Interaction Simulation),(More)
A new approach, leading to a fragmental property index family, FPIF, is presented. Indices are calculated as local descriptors of some molecular fragments and the global values are then obtained by summing the fragmental contributions. The modeling ability of FPIF is demonstrated by modeling some physico-chemical properties and biological activities on(More)
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