How is Chemoinformatics Used in Drug Discovery? 


Health problems are an unavoidable part of life. There are a million different things that can affect your health and the pharmaceutical industry is consistently finding new drugs that can be used to treat all of the different ailments that exist. Behind the medications that benefit us lies a complex, comprehensive process designed to isolate the appropriate therapies for each of these different diseases.

This process, known as drug discovery, involves targeting a particular disease and hunting for ways to reduce its effects on the human body. To do this, researchers must find a compound or molecule that aids in eliminating or alleviating the major symptoms of the disease. This requires multiple stages of screening on a wide variety of molecules to find the ones that are most effective to combat the disease. Fortunately, today’s researchers have access to a set of tools that can process the large amounts of data produced by comprehensive screenings. In chemistry, this process is referred to as the principal of chemoinformatics. 

What is Chemoinformatics?

At its roots, chemoinformatics is concerned with studying and comparing molecules, chemical structures, and the data that is produced in the process. Through analysis of this data, researchers can learn a great deal about a molecule’s chemical properties and how each relates to the specific, complex structure of that molecule. Through comparative analysis, researchers study the mechanisms and structures behind the molecular activity. 

Unlike in vitro studies, which take place in a test tube or culture dish, or in vivo studies which take place in a living organism, chemoinformatics studies are performed in silico. These simulations take place virtually using specialized computer software. Researchers can drastically enhance the process of drug discovery by using software to construct and analyze molecular structures and their interactions. In particular, chemoinformatics can aid in processing and analyzing the intensive screenings needed to isolate potential drugs.

How Chemoinformatics Is Used in Drug Discovery

Chemoinformatics utilizes computer software to improve the drug discovery process by advancing the screening step required to analyze structures. Two types of screenings that are bolstered by chemoinformatics include: 

  • Virtual screening. This process involves the use of computer software to build a simulation that can isolate the molecular candidates that show the best potential for targeting a particular disease. When used early in the drug discovery process, researchers can use virtual screening to eliminate incompatible molecules while moving better molecules on to physical screening. In this way, chemoinformatics can help reduce costs and speed up the rest of the drug discovery process.
  • High throughput screening. The process of high throughput screening involves the use of robotics to screen large numbers of molecules at a time for their targeted effects. Researchers can utilize chemoinformatic software to improve the efficiency of high throughput screening techniques, especially when targeting ligand-receptor interactions. Isolating the strongest interactions helps to move the most viable samples forward for further development.

Implications for the Future

With the use of chemoinformatics, researchers can reduce the time spent in the screening process and speed the path of drugs to market. Better yet, the reduced screening time and more accurate results produced with the help of chemoinformatics can minimize costs.