Hi, I'm interested in learning QSAR and docking but I don't know which software is versatile, and have a good support and community (preferably free). Any good recommendation? I'm working on Windows 10 system.
Karol Baran
You can calculate molecular descriptors needed for QSAR using OCHEM (https://ochem.eu/home/show.do) or Mordred (Article Mordred: A molecular descriptor calculator
). If you would like to obtain just molecular fingerprints, RDKit seems to be most popular choice (https://www.rdkit.org/docs/index.html). For building QSAR model I would suggest to start with Orange (https://orangedatamining.com/) or WEKA (https://www.cs.waikato.ac.nz/ml/weka/) but sometimes the best option is to write something "from scratch" using sklearn or tensorflow libraries for Python. In case of docking I believe AutoDock seems to be a good choice (https://autodock.scripps.edu/).
3 votes
3 thanks
Ramin Ekhteiari Salmas
I understand you're interested in LEARNING these methods, so keep away from having play with all these software stuff - and instead, try to find some books describing the mathematics behind these methods and read them. Working with software can't teach you anything scientific.
1 votes
1 thanks
- Badges
- Science method
More Azka Muhammad Rusydan's questions See All
Similar questions and discussions