2014 Method of comparison and identification of molecular compounds

A method capable of isolating and geometrically comparing the nuclei of molecular compounds according to their polarity.

The present invention is framed in the field of chemoinformatics. It refers to the use of molecular comparison methodologies based on their physico-chemical structure, oriented to the search in molecular databases.

Description

The object of the invention is to develop a new method of comparing molecular compounds, by identifying three-dimensional molecular structures with more polarity and comparing them, starting from the basis that said structures will give rise to possible regions of interaction with other molecules.

Main advantages

  • Drug identification method comprising a molecular comparison phase
  • Includes physical hardware media and, optionally, software programmed to execute one or more of the described methods

Innovations

  • Ability to isolate the nuclei of molecules with more polarity
  • Ability to geometrically compare the most active parts
  • Estimation of the dimension of its nuclei

Amb la col·laboració de:

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