part 2/final assignment

Re: part 2/final assignment

by Douglas Houston -
Number of replies: 1

Hi Iria,

I don't normally schedule a Collaborate session in the final week, however if you would like an additional one then I could do Wednesday (tomorrow) morning at 10am.

Yes, the assessment instructions mention that part of your report should take the form of a Pymol session file - so this implies the use of Pymol. As mentioned, druggability is mostly about the structure of the target.

https://en.wikipedia.org/wiki/Druggability#Structure-based

For example, does it have an active site pocket that is the right size and shape to bind a drug-like molecule? Visual inspection of the target's structure should be done in Pymol. After things like hydrogen bonds between the protein and the ligand (perhaps a naturally bound substrate) have been highlighted, the session should be saved as a .pse file. This can then be uploaded as part of your submission. You can also take pictures in Pymol and paste them into Powerpoint/Word to illustrate your written analysis.

There are also other programs you could use to assess druggability. For example:

https://www.ncbi.nlm.nih.gov/pubmed/22628523

https://proteins.plus/#dogsite
(look at the Help and About links at the bottom).

More tools here (obviously you won't want to use them all, perhaps only one or two):

http://www.vls3d.com/index.php/links/bioinformatics/binding-pockets

 

As for the first part where you have to evaluate the 'desirability' of the target - that is a more straightforward literature review (hence the instruction to submit a Word file), where you summarise and assess the scientific evidence that the target plays a key role in the disease process, and that modulation of the activity of the target would lead to successful treatment of the disease. This is about answering the question "Would it be worth risking millions of dollars pursuing this target?"

Doug

 

Re: part 2/final assignment by Iria Manas Miramontes -