11 Questions 25 Answers 0 Followers
Questions related from Marcos Vinicius Santana
I'm analysing a series of quinones but their SAR is really confusing. For example, the presence of a methoxy or chloro substituints far from quinone nucleus had the same effect (same MIC value)....
14 April 2016 6,446 4 View
According to literature, quinones are considered PAINS in drug design. I just came across the structure below, and I would like to know if we can consider it as a quinone and if there is a...
12 April 2016 1,007 2 View
For as long as I know, my almost all chemistry department of my university synthetize quinones and derivatives. However, looking at the literature we can see numerous papers describing the...
28 March 2016 5,912 4 View
Quinones are recognized as pan assay interference compounds, so my doubt is: does quinones interfere with MTT assay? Since most quinones undergo redox cycles is it possible that MTT assay results...
18 March 2016 7,394 2 View
Hello, I'm running a VS using the scripts available at autodock page. However, I'm getting this error: "swig/python detected a memory leak of type 'BHtree *', no destructor found." But the...
18 February 2016 8,040 9 View
I'm trying to build some models using MODELLER but I have some doubts about model refinement: 1) Is it necessary to minimize the energy of my model? 2) Is it sufficient to analyze the...
23 January 2016 399 4 View
I've alwasy used Spartan wavefunction logp value, but comparing to other programs, I'm getting really different results. Is there a more accurate calculator for logp?
15 December 2015 8,384 10 View
I'm calculating HOMO and LUMO distribution for some molecules and getting strange results. All of them are anions at pH 7.4, so I'm using base set 6-311+G** and this is what I get for LUMO...
06 October 2015 4,358 11 View
Sometime ago I asked about validation methods for virtual screening protocols. ROC curve and enrichment factors seems to be the most used methods. But my question now (might seem a little bit...
06 September 2015 298 4 View
My question is not how to choose the best binding pose per se, but do I need to based on any criteria? For example, If I find that the best pose for my most active ligand is the pose with minimal...
02 September 2015 9,592 3 View
Some people already asked this question but I still can't understand what the rmsd values of Vina (ub and lb) means. So, my doubts are: 1) Why my first binding mode always gets 0 rmsd? Is it the...
20 August 2015 3,809 10 View
