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Toxicity Predictive in Silico Tools
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Whenever we get sick we are instinctively swallowing various pills in order to help our organism win the battle with microorganisms that are disturbing our normal functioning or to soothe inner biochemical reactions that are responsible for the pain we are feeling. Traditional healing using the herbs is probably as old as mankind is, but discovery of penicillin and synthetic compounds (that could accelerate healing process or help regenerate our vital functions) started an avalanche in pharmaceutical industry.

Every drug that ends up on the shelf in the pharmacy is taking a long way to get there. Drug development and following safety assessment phases are lasting between 10 and 15 years and whole process is very expensive (roughly estimated: > billion dollars). First, potential molecule needs to be selected and chemically approved as one that has specific type of activity that will reduce or completely diminish biological process responsible for illness. Animal safety comes next. Time is important factor in this phase as adverse affects can be reflected in the offspring also. Finally, after years of testing on various animals, drug is entering clinical phases. Healthy volunteers are used in the first phase where doctors are monitoring drug’s effects on the healthy organism. Healing effects of the drug are tested on a small group of a sick people in the phase 2, followed by the tests on a bigger group of sick individuals in the phase 3 where statistically significant data will be gathered and final judgment on drug’s pluses and minuses will be given. Thousands of molecules are thrown away after just a couple of experiments at the beginning of the drug discovery process. Couple potential compounds are entering preclinical study stage where their safety, toxicity, pharmacokinetics… will be tested. In vitro experiments with cultivated cells derived from different organs or organisms are used during certain experimental phases, but most experiments are focused and held on live animals (mice, rats, dogs, chimpanzees…) called in vivo experiments. In vivo tests are causing a lot of suffering to the animals considering that numerous experiments are taking place all over the globe and the high number of the (often aggressive) chemicals are applying at the highest dose in order to check all kinds of adverse effects. Sad but true: every marketed drug is stamped with a blood of a large number of innocent animals. Most people said that we shouldn’t care or be concerned for experimental animals as they are sacrificed for human’s well-being. I couldn’t agree less! Luckily, good news for all animals and animal lovers are just around the corner. According to the latest medical laws, number of animal experiments will be restricted in the near future and replaced with computerized simulations.

Main characteristic of each drug (besides being relatively safe for consumer’s health) is that it can “locate” and “combat” altered biological process that is triggering the illness. Biochemistry of the biological processes inside of our bodies is well known to the scientists. If you can recognize the pathology – you’ll be able to find the solution (destroying cancer cells by affecting tumor vasculogenesis, for example). Chemical properties of either natural or synthetic compounds are tightly related to their structures. Whenever you have two compounds with similar structures – you can count on the similarity in their “chemical behavior”. One can be less toxic or metabolized easier than the other and those small but important differences can be crucial during drug development process. In silico (computer based) methods are very handy, helpful and cost & time reductive options that are often used both for chemical analysis as well as for toxicity prediction. Basically, those are specifically designed software that are using integrated algorithms to compare chemical structure of the compound of interest with the compound that is well known, well explored and already in the system. Higher similarity – higher possibility to express similar behavior within organism (possible side effects, effectiveness against illness…).

Industry of in silico tool is growing and developing rapidly. By using some of those tools drug development process could be accelerated for sure. Millions of dollars could be saved by shortening the preselecting phase where less potential compounds could be eliminated instantly. Not to mention keeping animals safe and sound!
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