Skip to content

Commit

Permalink
ss-master: added logs
Browse files Browse the repository at this point in the history
  • Loading branch information
Sulstice committed Dec 29, 2021
1 parent 5cd778f commit 214b2f1
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -227,14 +227,15 @@ extend to. If we look at one trend of the data of four leaf nodes: BRAF Kinases
that are toxic to us. We expected `CGenFF` to perform on anthing drug-like and not so much for chemical manufacturing.

In `Figure 6`, we can see that `CGenFF` is performing well on parameter assignment for BRAF Kinase Inhibitors owed to its initial training set of "drug-like" molecules. For mother nature's elected scaffolds for small molecules which also mimics the definition of "drug-like".
For covalent inhibitor warheads, non-traditional "drug-like" molecules given their purpose
is to bind into the receptor which is only a newly established recent ascent [Gehringer:2019-6]. The penalty score is more dispersed
If we extend our look into narcotics that are banned by the drug enforcement agency (DEA) listed as a series of schedules [21CFRPart1] but still inherit drug name, `CGenFF` still performs well on what drugs are popular in the black market. For something no traditional binding we can look chemical covalent inhibitor warheads lists, which are "drug-like" molecules given their purpose
is to bind into the receptor with a physical bond which is only a newly established recent ascent [Gehringer:2019-6]. The penalty score is more dispersed
because these are recent advancements in science that could be useful to the drug-like community. It still behaves well with
some outlier compounds that we can focus on parametirizing. And lastly, perfluoroalkyls are used in chemical manufacturing
of everyday goods [Pelch:2019-9]. This is not what `CGenFF` was intended for but still assigns parameters that do not extend
too far from the existing atom-types built into the forcefield. We can arguably say, that if we add one perfluoroalkyl to
`CGenFF` it will help reduce penalties for the rest of the dataset as well be useful to the chemical hazard community.


# Statement of Purpose

Chemical lists are private information that is buried within corporations protected under intellectual property/non-disclosure agreements or academic papers imprisoned by the paywall publication system of their own making. Neither academia nor industry is allowing real sciencee to develop. Instead of sharing information we rely on complicated hard-coded algorithms making arbitrary decisions without actual scientific backing. `Global-Chem` has a lot potential purposes (teaching, inferences, cheminformatics) but our main perogative is to create a free record collection. If we plant the seed now then, hopefully, our tree will grow. As it grows, the answers we seek will become more clear and reasoned with some level of scientific thought. Together, we can build the biggest network regardless of where you are from and who you are.
Expand Down

0 comments on commit 214b2f1

Please sign in to comment.