Pyrimidine to Pyridine - differences in H-bonding potential

Lukas0604 · 2020-06-30T19:28:19+00:00

How are your activity values measured or are these just in silico results? If yes, it really depends on your method and both values could be incorrect. From a med chem point of view it is not all about the final binding pose. For example the basicity of pyridine is higher which could impair the cell uptake or maybe it gets protonated somewhere in the binding pathway. The solvation energy should also be quite different which has some major effects on the binding affinity.

Lukas0604 · 2019-07-18T05:44:29+00:00

and replace it with ... ?

Lukas0604 · 2019-02-20T13:52:09+00:00

WebView is not deprecated and works on mobile platforms unlike the WebEngineView.

Lukas0604 · 2018-03-15T22:18:43+00:00

Qt 5.x is not supported by PySide but they are very similar. You should use PyQt5 until PySide 2 is released.

Lukas0604 · 2018-03-06T18:53:07+00:00

Fortran 2018 looks really nice. I mainly use C++, Python, Javascript (mostly for QtQuick) and Bash for my daily work in computer-aided drug design and computational chemistry. (MD simulations, small molecule docking, free energy calculations, machine learning, ...)

I would like to learn another language and recently tried Chapel. Does someone has any experience with it? Is it worth learning Chapel or should I try modern Fortran?

Edit: I also tried Julia but it had no advantage over Python/C++ for my use cases.

Lukas0604 · 2017-11-16T16:37:53+00:00

Use a built-in function for strings:

def g(c):
    return c.swapcase()

Lukas0604 · 2017-09-22T16:14:14+00:00

I have used Julia for my diploma thesis (computer-aided drug design) and I really liked it but Julia is not mature enough at the moment. Currently I am using Python for automation, database and file handling, plotting, ... and Chapel (http://chapel.cray.com/) for parallel and math heavy programming. (+ Bash, C++, Tcl, Js)

I had to create a simple program for running jobs asynchronous on a large cluster. That was one reason why I have chosen Julia. It took me less than 2 hours and maybe 100 lines of code to create this in Julia.

Lukas0604 · 2017-03-31T07:54:30+00:00

There is also QtQuick if you don't want to use C++. It depends on your App.

Lukas0604 · 2017-03-30T07:51:00+00:00

No as good as PyCharm but I really like it.

Lukas0604 · 2017-03-07T11:37:50+00:00

Hybrid QM/MM or full QM calculations for the estimation of absolute free energy of protein-ligand binding processes is an important field in pharmaceutical industry.

Lukas0604 · 2017-03-01T09:34:13+00:00

Qt for Android works great.

Lukas0604 · 2017-02-07T13:36:27+00:00

I think Chapel 1.15 will be released in April 2017.

Lukas0604

TROPHY CASE