Computer taught to predict the chemical properties of the molecules

Scientists from the Center for studies of molecular mechanisms of aging and age-related diseases of MIPT have developed a program to identify linkages and communication degree in molecules. This computer program simplifies one of the stages of the development of new drugs, the press service of the MIPT. Article published in the journal of Chemical Information and Modeling.

Medication once in the human body, must, as a rule, at the molecular level to influence the work of some proteins or genes coding for them-what is called drug targets. For example, if the medicine antiviral, it should prevent viruses embed your human genome. Then the target will already be protein of the virus. The structure of the protein of the virus is known, and even know the place in its most important molecule-binding site. If you insert the binding site "plug" in the form of a specific molecule, protein will not be able to "transplant" in the human genome, and the virus will die.