Thomas Evangelidis

5 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 7,409 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 9,802 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 5,502 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 9,675 14 View

Mobile App Concept for Identifying Cell Culture Contamination

Hello Everyone, I’m exploring the feasibility of a mobile application that assists in identifying contamination in microbial cell cultures. The concept involves the following steps: Take a...

01 January 1970 9,147 1 View