“Our approach allows for the discovery of complex patterns that would be difficult to impossible for a scientist to detect by direct examination of hundreds of millions of data points derived from DEL selection data.”
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Rick Wagner of ZebiAI and Patrick Riley of Google Accelerated Science (GAS) discuss the development and benefits of a new
The paper, published in the Journal of Medicinal Chemistry, describes an effective
“We envision
How the platform works
According to the researchers, every small molecule in the library has a unique DNA barcode attached to it, allowing the molecules to be easily catalogued. The library is then used to find which small molecules bind to proteins of interest, by mixing the DEL molecules and proteins. DNA sequencing methods are subsequently used to determine the DNA barcode of the molecules that are bound to the protein target, therefore identifying the compounds.
Data on the thousands of molecules that bind to a protein target in a DEL screen provide a chemical imprint of the target. This makes it possible to derive a
The researchers highlight that currently, there are not enough small molecule probes available for drug discovery, with only an estimated four percent of the human proteome having a usable probe. Most screening methods are limited by the scope of chemical space to which they provide access. However, DELs combined with
Therefore, broader and deeper study of the biology of intractable diseases using this approach will accelerate the discovery of novel therapeutics, ultimately improving human health.
The new paper also details the identification of active compounds outside of the DEL library which are structurally different from the molecules used in training. The researchers say these results indicate that, at least for certain targets,
The benefits of the model
Speaking to Drug Target Review, Principal Software Engineer at Google, Patrick Riley, said: “What we have shown is that the combination of physical screening data from a high quality DEL allows you to build a surprisingly effective virtual screening model. This allows a much more cost-effective way to search through chemical space. When combined with ever increasing low costs and on demand chemical libraries, you have a much cheaper way to find hits across a larger chemical space. Those hits are great starting points for chemical probes or further drug discovery efforts.”
“Our
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