FAQ: Molecular modeling for drugs

7 facts about the creation of drugs with the help of computer technology.

Drug development - is an expensive and risky process. Consulting companies estimate that for the successful development of the drug you need to spend a billion dollars, and it usually takes more than 10 years. The worst thing is that because of the increasing security requirements for more and more drugs that are already spent hundreds of millions of dollars and years of work, can not pass clinical trials. The number of failures in the registration of medicines. This means that if it goes on, then very soon You can not find people who agree to finance this process because of the high risks.

• 1.Moreover, diseases confronting medicine become complicated. Simple disease cured, increasingly difficult to find some one cause of the disease (such as a bacterium or virus). In this way, it is impossible, for example, still can not be cured Alzheimer's disease or diabetes. Often extremely expensive therapy is not able to defeat the deadly disease and only slightly prolong the patient's life (more than half of the cost of treatment can occur in the last year of life of the patient). Worse, all people are genetically different, and each person has cancer or diabetes, your. Per patient within one puncture liver cancer can provide four or more types of cancer cells. This means that while the number of diseases that we must learn to treat, is constantly growing, the price tag in the hundreds of millions of dollars and huge risks limit the desire of people to do it. If not there will be any breakthrough technologies that will significantly accelerate the development process and reduce the cost of an increasing number of more specific and safe drugs, possibly after 100 years, we will live as much as we live today. In principle, this is not such a big problem, because in the past hundred years, the maximum life span is practically not changed. We are lucky that we live in a time when the life of the average duration has increased rapidly in a short time, mainly due to the increase in sanitation standards and the emergence of effective antibiotics. But the breakthrough technologies appear, and the key here - the use of advanced computational tools, artificial intelligence.
• 2.Biology - a very capacious science of facts, most of which, unfortunately, are random. To the question "Why?" One answer: "It happened. Evolutionary. Because it's been such a very complex trajectory of the genes in the ancestor of man. " For successful treatment of diseases you want to associate a lot of facts, but these facts are many random connections that are extremely difficult to analyze. There is no logic, a single creator or a single scheme, for which all this would be organized. Therefore, for the analysis of genetic networks and signaling pathways that lead to the development of certain diseases simply necessary to use powerful computing resources.
• 3.Computers make it possible to analyze the signaling pathways and study how genes affect one other. Since nature based on the principle of maximum survival i.e. maximum stability, many genes delegated connection between a so-called master control genes that are simultaneously connected with a large number of genes. Identify the master controls, which are activated by diseases and are not active in a normal state, and there is the problem of determining targets for medical intervention. It uses a variety of methods. This is mainly genomics; Now there transcriptomics, ie followed by genome sequencing studies of gene expression and metabolite levels in cells.
  
  Thus, there is a way to study the tens and perhaps in the near future, and hundreds of thousands of parameters of each cell. Are revealed subtle differences of gene expression, and most importantly, it turns out, some of the genes being expressed at the wrong time, give rise to changes in healthy cells to the patient. They have a chance to become those targets for which the pharmaceutical industry is to develop medications that really will benefit from this or that disease. For example, Meldonium is very good for heart protect.
• 4.Until now, much of the drug was found, oddly enough, by trial and error, even if it was a question about the industry. The method of the so-called high-throughput screening tested dozens, hundreds, sometimes under a million substances in certain cellular models of various diseases from which tens and hundreds of advanced further as potential drugs. Unfortunately, in recent years, large companies have spent millions of dollars to screen hundreds of thousands of compounds against certain pathologies, where none of these agents has not produced a worthy candidate. Computer molecular modeling method allows you to simultaneously explore the tens of millions of molecules for their binding to a particular target. Since these molecules are generated against a particular target, which should not be a healthy person, it appears less likely that such a molecule would be toxic and will not pass the next stages of preclinical and clinical studies.
• 5.Thus, the creation of such technologies is not just faster and cheaper research and conception allows, in principle, to find anything from the most important diseases. In this way, for example, recently we have been obtained from a molecule of viral hepatitis. This summer they have been approved in the United States, and hence in the world. For the first time in human history, hepatitis C has become, if not curable, the disease controlled. For a certain type of breast cancer appeared very effective, so-called targeted therapies, which significantly increased the survival prognosis of patients.
  
  We are at the beginning of this process. Computers for the development of drugs have been used 15 years ago, but about the last 5 years, we finally see examples where it was really prepared.
• 6.Is it possible to apply molecular modeling in some other area? Of course you can. In addition to the search for new drugs, the people are the problem of creating new materials: polymers, materials for energy or photonics, etc. Everywhere, where you need to come up with a molecule which have not yet been in the nature, need good methods of molecular modeling. Biology is probably one of the polygons, where now these methods are practiced to the stage where we can first for any biological molecule found an artificial molecule which it regulates, and in the future will be able to create new crystals, semiconductors, materials with unique properties, which in nature it has never been. For example, quantum computers, which are believed by many to require the creation of fundamentally new materials whose properties can only now imagine. To improve brain functionality – buy Phenotropil.
• 7.Pharmaceuticals is one of the most advanced areas of business. This business will obviously use any opportunities that arise, including the possibility of molecular modeling. International pharmaceutical and biotechnology companies are very receptive to any new technology, they constantly try them. I am convinced that only thanks to the emergence of these technologies, we will see new medicines that would cost probably is not the money that is now to be a real help to patients, even if it will be necessary to make a drug that takes only a hundred patients planet. Now this question is not even worth it: because of the cost and risk of any one company will not make a drug that will require ten thousand people. But in the future personalized medicine will be able to diagnose, develop and apply therapies that would make sense for small groups in all, maybe even just for one patient!