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The Role of Computers in the History and Future of Pharmaceutical R&D

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It’s hard to imagine where most industries these days would be without computer technology, and this is most definitely the case for the pharmaceutical industry. Ever since they started being used at pharmaceutical companies as far back as the 1940s, computers have contributed much to the discovery and research of drugs and pharmaceutical products over the years, and have changed how new drugs are developed.

Without computers, researching and developing new drugs would take much longer. With them, trial and error can be reduced and screening drugs can be done with the help of online libraries of millions of compounds. Here’s a breakdown of how computers have shaped, and continue to shape pharmaceutical research and development.

Computers Can Identify Compounds and Make Predictions for Their Use

Most drugs function by binding to a “pocket” on a protein receptor in the body. One key step in new drug and treatment discovery is determining whether a chemical compound will fit one of these pockets. In the past, determining if a compound fit with a protein was largely a matter of trial and error. Today, computers with virtual libraries of protein and compound models can predict which compounds are good candidates for new drug treatments. Since drugs either stimulate or suppress the activity of proteins within the body, chemists can use computers to see how models of those specific proteins interact with different compounds. This knowledge helps them identify new compounds for use in pharmaceutical treatments.

The use of computers can help chemists see if proteins will hit a target in a certain way
The use of computers can help chemists see if proteins will hit a target in a certain way

Computers Can Also Predict Potential Side Effects of Pharmaceuticals

Adverse side effects are a major reason why many medicines don’t make it past the clinical trial stage. Computer models can help with this part of the process, as catching any possible side effects early can make it less expensive and time-consuming to develop a new drug. Specifically, computers can be used to identify if certain drugs may trigger certain side effects, by taking information about many different compounds to forecast how the drugs bind to the wrong targets. Since drugs have to fit with protein sites correctly, adverse side effects can result if they don’t. By identifying adverse side effects early, professionals in pharmaceutical R&D are better able to determine which compounds are the most promising for further research.

Screening drugs can be improved thanks to accessing libraries of millions of chemicals
Screening drugs can be improved thanks to accessing libraries of millions of chemicals

Computers May Unlock More Complex Drugs for Pharmaceutical R&D

One area of research where computers are likely to make a big impact is identifying drugs that are capable of hitting multiple molecular targets. Until recently, much pharmaceutical R&D was focused on drugs with single molecular targets. However, scientists now believe that many health conditions are best treated with drugs that target multiple receptors in the body at the same time.

Identifying drug compounds that can hit multiple receptors is challenging without the help of computer programs. Through computer simulations, chemists can more quickly identify compounds that are the best candidates for targeting multiple molecular targets. With this technology, scientists may be able to take a significant step forward in finding treatments for complex and hard-to-treat diseases. In pharmaceutical research training, you’ll learn how to use various technologies in order to create drug products in the most effective possible ways.

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