For me MOE was the easiest to calculate properties for my QSAR study, however, I don't have the subscription. Thus, I am looking for an opensource QSAR modeling tool easy to use and acceptable in publications. Thank you for your recommendations.
Hello
CASTp, Autodock vina, Swissmodel, Qsite, Chimera, RasMol or JMOL, BIOVIA Discovery Studio, R, Rstudio, Python.
https://www.click2drug.org/
Good Luck.
Dear Sargol Mazraedoost
I shall check Qsite , Rstudio, and Python.
Thank you!
Dear Dr. Pritam Kumar Panda
Thank you, I will try it. I hope it is easy to use as there are video tutorials and pdf support materials available on the website.
Try open source tools developed by Dr. Pravin Ambure at DTC lab for QSAR modeling.
Link: https://dtclab.webs.com/software-tools
Dear Mohammed Bule
We have recently developed and published (in JCIM journal) an open source software to build multi-target or multi-conditions (as well as simple) classification based QSAR models using LDA and Random Forest approach. The software along with the source code is available here:
https://sites.google.com/view/qsar-co
However, please note that the descriptor calculation step is not available in this software. You can easily calculate descriptors using freely available PaDEL software (download from here: http://www.yapcwsoft.com/dd/padeldescriptor/ )
An opensource tool for QSAR :Refer the following article for activity spectrum
A. Sadym , A. Lagunin , D. Filimonov & V. Poroikov (2003) Prediction of Biological Activity Spectra via The Internet,
SAR and QSAR in Environmental Research, 14:5-6, 339-347, DOI:
10.1080/10629360310001623935
Alvascience provides free tools for academia, alvaMolecule and alvaRunner. alvaDesc and alvaModel are provided at a special price to foster and support academic research. More info here: https://bit.ly/34RHqTZ
From my perspective you can use Build QSAR, QSAR tool box, More easier to operate.
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