Study of the Similarity Between Molecules Through the Comparison of Thermo-chemical Properties

Chemical similarity between molecules, is a key concept in drug design and drug discovery. The advance in computational science, had given rise to many new possibilities for understand difference and similarity between molecules. In particular, is very important the QSAR (quantitative structure–activity relationship ) paradigm (1). Typical approaches to calculate chemical similarities use chemical fingerprints or QSAR, but this doesn´t consider the thermochemical properties of the molecules. In others words chemical similarity is described as an inverse of a measure of distance in descriptor space. In this work is presented a new method, for calculate chemical similarities