Week 12 Post 1

Week 12 notes
Video 1 filtering hits 1
-ways to filter out hits
-one way is just by looking at the compound
-experienced chemists know what kind of molecules will and will not make it through certain hurdles
-a recent one is PAINS
-stands for pan assay interference compounds
-these are molecules in the library that tend to show up on many target proteins
-want to remove pains, as they don’t bind to the site, but the protein in general
-very common problem
-one can spot functional groups that are toxic and also can be picked out
Video 2
-a set of rules called lipinskis rules
-they are observed in oral drugs
-molecular weight tends to be less or equal 500
-apply to drugs, not hits
-Teague rules
-about hits
-hits should be lead like, not drug like
-use lead to grow into drugs
Video 3
-also should look at how the molecule is metabolized
-look at which enzymes oxidize your hit
-some people have different enzymes and may need different dosing
-also look at metabolism inhibition
-a drug may inhibit parts of the metabolism and make it hard to prescribe to people on other drugs
-repeat the initial assay that used to find the hit, except instead with a human blood serum
-very similar to plasma
-drug can bind to plasma which is not good as there is less drug to do what it’s meant to do
-also look at cell permiability
-cells have been developed to see how well the drug can passively exit the digestive lining and go to the blood stream
-last test is can it be patented
-can this be protected by intellectual property laws
-sometimes must slightly adjust to make it patentable

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