I think this is explained pretty well in the paper:
"...hepatocellular carcinoma (HCC) was nominated as the indication of interest due to its high prevalence in liver cancers and lack of effective treatments. In general, by analysis of text and OMICs data from 10 database for hepatocellular carcinoma, PandaOmics provides a top list of 20 targets after multiple dimensions filtration, including novelty, accessibility by biologics, safety, small molecule accessibility, and tissue specificity. CDK20 was finally selected as our initial target to work on due to its strong disease association, limited experimental structure information and with no publicly small molecule inhibitor. [...] To the best of our knowledge, this molecule is the first reported CDK20 inhibitor and moreover, this work is also the first reported example which successfully utilized AlphaFold predicted protein structures to identify a confirmed hit for a novel target in early drug discovery"
The researchers focused on a particular type of liver cancer (HCC) because of "lack of effective treatments"
They focused on a particular protein molecule called CDK20 which appears to be important for development of HCC. You can think of it this way... "If CDK20 goes 'haywire', it can contribute to the development of HCC."
The idea is that if you can stop CDK20 from going haywire, perhaps you can slow/stop/prevent/reverse development of HCC.
Along those lines, if you can find a "small molecule" that stops CDK20 from going haywire, that small molecule could potentially serve as a medicine for treating HCC. "Small molecule" is a common pharma term for molecule that is smaller than most biological "macromolecules" like proteins. "Small molecule" is often used (roughly) interchangeably for a molecule that can be developed into an ingestible pill (or injected). "Small molecule" medicines are often relatively stable (i.e., can be stored for a long time without many restrictive storage conditions), cheap to manufacture (not always), etc.
These people used computational methods to create several candidate small molecules that might stop CDK20 from going haywire (the 'technical term here is that the small molecule inhibits CDK20. Some of this was done in conjunction with AlphaFold's predicted 3-D structure for CDK20.
But just because the computer says that your small molecule might inhibit CDK20, that doesn't mean that your small molecule will _actually_ inhibit CDK20 in the real world.
The first _true_ test is to make the small molecule and experimentally assess whether it inhibits CDK20.
One of their candidate small molecule compounds appears to inhibit CDK20.
That's one of the punch lines of the paper.
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I don't like it when people are too negative about this stuff, but I'm going to be a little negative here.
Other than employing AlphaFold, this seems like pretty standard work for pharmaceutical development. I worked for a company doing structure-based drug design and the general concepts employed in this paper are not different from what wewe (and others) have been doing for a while.
They have a particular platform for finding these types of molecules and they would like to argue that their platform is unique and distinguishes itself from everybody else's platform.
I'm not saying that the candidate small molecule is "bad" or anything like that. It's definitely a promising lead and it needs to be pursued. But it's just a lead.
A lot of biotech / pharma involves hyping/selling your particular drug discovery platform and trying to convince people that your platform is the better/more efficient way of finding valuable drugs.
"...hepatocellular carcinoma (HCC) was nominated as the indication of interest due to its high prevalence in liver cancers and lack of effective treatments. In general, by analysis of text and OMICs data from 10 database for hepatocellular carcinoma, PandaOmics provides a top list of 20 targets after multiple dimensions filtration, including novelty, accessibility by biologics, safety, small molecule accessibility, and tissue specificity. CDK20 was finally selected as our initial target to work on due to its strong disease association, limited experimental structure information and with no publicly small molecule inhibitor. [...] To the best of our knowledge, this molecule is the first reported CDK20 inhibitor and moreover, this work is also the first reported example which successfully utilized AlphaFold predicted protein structures to identify a confirmed hit for a novel target in early drug discovery"