Thomas Evangelidis

4 Questions 11 Answers 0 Followers

Questions related from Thomas Evangelidis

Which QSAR descriptors are related to ligand entropy?

I am trying to create a ML model which includes various energy terms accounting mainly for the enthalpic contribution to ligand-binding. However, entropic contribution is neglected, although it...

19 October 2019 7,394 6 View

Any good tool for chemical structure extraction from documents?

Could anyone recommend me a good software to extract chemical structures of inhibitors along with the experimental binding affinities from documents (publications)? I don't mind paying for a...

15 October 2019 9,779 4 View

Best protein-ligand sets for docking from DUD-E database?

I am testing a new scoring function for docking and I am looking for simple protein-ligand data sets from DUD-E (only!) in which the binding cavity is well defined and not very flexible. As such,...

23 August 2018 5,493 2 View

Minimum protein-ligand binding affinity difference to claim that a ligand is stronger binder ?

I have a ligand with binding affinity (Kd, Ki, IC50, EC50) measured by a protein-ligand binding in vitro assay. We don't know the experimental error of the measurements. In you experience, how...

05 June 2018 9,664 14 View