Developing new drugs is a joint effort of scientists from different branches of science, with the main role belongs to those skilled in the field of chemistry, pharmacology, pharmacy. Create a new drug is a series of successive stages, each of which is carried out in three main areas:

1. Molecular modeling
2. Laboratory synthesis.
3. Pre-clinical and clinical trials.

Recently, computer modeling more surely included in the practice of the technology of the new synthetic drug.

Currently, the range of tasks handled by computational methods in quantum chemistry, greatly expanded, allowing to solve many important scientific and practical point of view the problem. So, with the help of quantum chemical calculations can get an idea of the spatial structure of molecules, which for some reason can not be studied experimentally calculate their electronic characteristics. Furthermore, the calculated data help explain the mechanism of action of different biological molecules and to reveal the reasons that they exhibit biological activity, i.e. These methods allow us to establish empirical patterns to determine the connection between the structure of matter and its physico-chemical and biological properties.

Thus, the use of these calculations for the development of new drugs is today popular and relevant.

It is known that for the success of synthesis of drugs targeting the important role played by the reactivity of the starting compounds and chemicals involved in the process of preparing the novel compounds. One of the basic ways of obtaining new drugs is the screening of biologically active substances. It should be noted that this way of search and development of new drugs is very time-consuming - an average of one noteworthy drug accounts for 5-10 thousand compounds studied.

The volume of primary screening studies depends on the nature of the test compound. If we study the derivative of a known compound that is usually confined to the study Comparative study of its specific action. If we study the new original material, it conducted a comprehensive study of its biological activity.

An important stage in the development and output of drugs in the pharmaceutical market are clinical trials.

Based on the results of clinical trials should be concluded on the usefulness and safety of the test drug and its use is allowed in general medical practice.

Aims and Scope:

The aim is to create a representation of the molecular model drugs feed forward chemical properties. The process of searching for new biologically active compounds is carried out at all stages of the preparation of medicaments. The objectives of this area are:

1. Modeling of chemical structures;
2. Ensuring the safety of medicines;
3. Definition of normalized parameters that determine the quality of medicines. On the basis of experimental data with a series of pre-clinical and clinical trials can be designed to determine the efficacy of drugs.