Learning Linux is a significant kick of many opportunities, such as, having a very secure OS, thousands of free and open source programs. Even programming in Linux is much easier than other OS because one can get many and free development tools. Linux is the right OS for any scientific research.

For answering your question, I found few helpful sites which contains tools and information about computing aided drug design, such as,

Article Dark Suite; a comprehensive toolbox for computer-aided drug design

https://www.click2drug.org/

For Linux beginners, I usually recommend Kubuntu 20.04 Because its easy and friendly graphical interface. You can find it hear:

https://kubuntu.org/getkubuntu/

About programming language, I think Python is one of the most popular in scientific research and you can find some projects on GitHub which could be helpful.

https://github.com/topics/computer-aided-drug-design

Finally, Linux + Python worth your time to learn. They will shorten the time for your research.

Programming and linux skill may help but it is better to learn the relevant design software thoroughly.

I have no experience in your field, but I can tell you about my personal experience.

Linux is a tool, not a solution. If you learn a new tool, you just have a better/more tool in your toolbox, and you will be responsible to choose the tool and using it to solve the problem.

But let me say you that the only reason to not learn Linux is that you will be sorry why you didn't learn it before that!

Yes it needs programming language skills in one or more programming languages, such as Python or JAVA will help smooth routine drug-design work. See the link:

https://www.sciencedirect.com/topics/biochemistry-genetics-and-molecular-biology/computer-aided-drug-design

Interested

Start by learning drug design software.