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Design of virtual libraries of umami-tasting molecules.

Research paper by Martin G MG Grigorov, Hedwig H Schlichtherle-Cerny, Michael M Affolter, Sunil S Kochhar

Indexed on: 23 Jul '03Published on: 23 Jul '03Published in: Journal of chemical information and computer sciences



Abstract

The introduction of molecular tools in food research offers the possibility to the food industry to benefit from the experience gained in the field by pharmaceutical companies. In this work we are showing how in silico virtual screening techniques based on molecular similarity were applied for identifying novel umami-tasting compounds. The results obtained suggest that 5'-ribonucleotides and monosodium glutamate might elicit the fifth basic taste via the same molecular mechanism. New algorithms were developed and used in this work, such as the dimension reduction of data sets by singular value decomposition and the introduction of the correlation dimension as a natural dimension of a chemical space. It is shown that the representations of molecular data sets in chemical spaces possess self-similar properties, characteristic of fractal objects.