Sudhir Raghavan

3 Questions 11 Answers 0 Followers

Questions related from Sudhir Raghavan

How do I estimate desolvation energy for protein-ligand complex?

I'm trying to estimate differences in binding energies due to differences in desolvation between a set of structurally similar small-molecule inhibitors while docking with a target protein. An...

03 March 2016 633 0 View

Does anyone know of modeling packages that can estimate the strength of interactions between S-S or S-O atoms in protein-ligand interactions?

Hi All, I'm trying to predict whether heteroatoms (S or O) in my ligand can form non-bonding interactions (See JACS, 2013, 135, 10475) with amino acids such as a Methionine or Cysteine in my...

29 January 2015 8,131 3 View

Topomer comfa using cell based assay results

I am planning to do a topomer comfa analysis of series with similar scaffolds of around 80 compounds which have been tested against cancer cells. The activity range is around 3 log units (nM to...

07 December 2012 9,152 6 View