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Nature: Launch of a new drug discovery tool that can screen more than 11 billion compounds

 Last Update: 2022-01-10
 Source: Internet
 Author: User

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There are docking stations called receptors on the surface of our cells
.

Compounds ranging from caffeine and dopamine to heroin, tetrahydrocannabinol (THC) and lysergic diethylamide (LSD) bind to these receptors

The establishment of a virtual library is a huge leap in this field
.

Testing hundreds of thousands of possible molecules sounds like a lot, and some of them may have properties worth studying

Therefore, in a new study, Roth collaborated with researchers from the University of Southern California and Northeastern University to verify V-SYNTHES, a new type of calculation method developed by Dr.
Vsevolod Katritch of the University of Southern California.
Allows scientists to first determine the best combination of building blocks called synthon, the hypothetical unit within the molecule
.

As a seed, synthon can grow into a molecular hierarchy that binds to the receptor target with the best predictive power

As described in this paper, these authors tested 11 billion theoretical compounds against the cannabinoid receptor CB2, which is targeted to bind THC, the active ingredient of cannabis
.

Katritch Lab developed this method and performed computational research
.

With the help of Dr.

Note: The original text has been deleted

Reference materials:

Arman A.

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