Serhii Vakal

8 Questions 31 Answers 0 Followers

Questions related from Serhii Vakal

How to check the novelty of hit compounds?

Dear colleagues, currently I run an academic project dealing with rational discovery of novel antagonists of one of the GPCRs. I performed a hierarchical virtual screening of few libraries (some...

28 December 2018 5,187 14 View

What is the best way to convert a list of molecular names to the structures?

Dear colleagues, I've got a list of molecules (just names) which I would like to convert into a library for virtual screening. So, I wonder what is the most convenient way to get the structures...

05 May 2018 1,646 23 View

What protocol is better for docking software validation?

Dear colleagues, I'm going to validate few docking software tools, but I'm wondering what protocol should I choose to do this in the best way. I read some papers on validation efforts, but the...

23 November 2016 2,973 9 View

How can I model a spatial structure of the protein with a specific secondary structure in some regions?

Dear coallegues, I have a protein X without experimentally-solved 3D structure, but with a lot of data on its' secondary structure organization (in other words, I know the conformation (secondary...

25 February 2016 7,283 2 View

How can I perform docking of two proteins, one of which is glycated?

I want to study the interaction of the enzyme with its substrate - glycated protein. I know that the enzyme specifically binds the sugar residue of the protein-substrate. I understand, how to...

21 October 2015 2,177 4 View

How can I measure the binding energy experimentally?

I have a wild-type enzyme 'Ewt' and few mutant forms of this enzyme ('Emut1-Emutn'), and I want to compare energy of binding (Gb) of a substrate 'S' to these enzymes. I know that binding energy...

05 October 2015 3,116 9 View

Are there any experiments on animals regarding risk to get cancer through consumption of tumour-contaminated tissues?

I wonder, has anybody experimentally studied the possiblity to get cancer through consumption of tissues containing tumours? I understand that in theory it should not be dangerous to eat...

10 April 2015 9,434 7 View

Can someone give advice on how to clear my confusion with IgE-binding sites prediction?

Dear colleagues, Currently I'm trying to predict probable IgE-binding regions in one of the allergenic proteins and reveal candidate residues for mutation in order to design a...

09 February 2015 624 1 View