VR makes drugs "visible and tangible"

VR combined with medicine is nothing new. From VR heart models, VR medical platforms to simulated surgical robots, VR has brought many conveniences to the medical field. Recently, scientists have used VR to observe molecular structures to develop various drugs.

The drug research and development company C4XDiscovery (C4XD) has developed a VR tool-4Sight, which can help chemists visualize the structure of complex molecules, that is, present microstructures in front of their eyes in VR for research and development related to cancer, chronic addiction, etc. Disease-related new drugs.

VR makes drugs "visible and tangible"

In the virtual world, scientists can observe the structure of the drug they designed with their own eyes, and can touch the virtual molecule suspended in front of them with their hands, and "interact" closely with the molecular structure to see more details.

C4XD biochemists are using VR technology to develop drugs for the treatment of respiratory diseases and related diseases such as Parkinson's.

Using the company's proprietary database, C4XD collaborated with pharmaceutical company Invidior to develop an addiction treatment drug. This database is very detailed, recording detailed information about each drug molecule, such as the different forms of the molecule.

Thorsten Nowak, a medicinal chemist at C4XD, said: “Using 4Sight to observe molecular structures is a breakthrough. Molecules have become part of the world before my eyes. I can manipulate them in the air, like comparing two oranges with two apples. It's amazing".

This VR platform makes drug discovery "visible and tangible."

Nowak said that chemists often need to observe the things they are studying, but due to the limits of human vision, their imagination is also limited because they cannot present molecules in front of their eyes with a very fine degree.

In the past, chemists used plastic "ball and stick" models to represent drugs, but these models were static. Now, relying on VR technology, they can see the dynamic molecules present in front of their eyes and the changes in the molecular structure.

"When you are watching TV, you can see all the pictures, but you can never be in it," Nowak said. "VR makes the molecular structures appear realistically in front of you, as if they are objects around you."

C4XD's biomedical team is studying VR technology in depth. Through VR, scientists can obtain more information about molecules. Therefore, they began to try to model in VR, so that the structure of the molecule can be seen, and the accuracy exceeds the two-dimensional model. C4XD hopes to develop better drugs.

Molecules and receptor proteins are like "locks" and "keys"

The structure of the molecule is constantly changing. In the process of drug research and development, chemists are looking for molecules with "appropriate structure", that is, having the appropriate molecular form and containing substances related to the treatment of diseases. This means that it is not only more likely to bind to the proteins involved (such as orexin receptors that regulate appetite), but also has minimal side effects.

Although the structure of molecules is constantly changing, some molecules have more forms than others that are more suitable for binding to other molecules, and chemists are looking for such molecules.

Craig Fox, chief scientific officer of C4XD, used "lock and key" to compare this situation: "You have a lock in your body, which is the protein targeted by the drug, that is, the targeted protein. The drug is the so-called'key'. ."

The chemist tries to find the best key to combine with that protein. Therefore, it needs to figure out the structure of that protein and see whether the "known key" can successfully bind to it and produce therapeutic effects. Then, through countless attempts, I found the right medicine.

VR makes the drug development process more interesting

By analyzing many molecular models, chemists can imagine what kind of molecules can be the best "keys" in an ideal world, and treat diseases more effectively with fewer side effects. As far as orexins are concerned, we hope to find a drug that can control appetite without causing insomnia.

This is a trial and error process (from the early iterations to the final drug experiment) to find the most suitable molecule.

C4XD said: Through their VR tools, combined with the detailed information about each molecule and its structure, they can narrow the error range in the drug discovery process, that is, as much as possible in the experimental stage before the drug is tested in humans. To reduce errors.

Philip Muwanga, the chief developer of 4Sight, once did game design at Ninjar Studios and Pixelbomb Games, and later switched to the field of chemistry research.

After building a model for the selected molecule, the scientist can manipulate the molecular receptor that binds to the drug molecule. In VR, the receptors are arranged in the form of spheres, and the structure of the drug molecule is elongated. Chemists can amplify receptors, map molecules to receptor structures and compare them to find suitable molecules.

In addition, the 4Sight development team is working hard to make the process of drug research no longer dull, for example, adding sound effects (such as bubble and click) to the molecular modeling process to make the molecules more'lively and lovely'.

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