JazQSAR: A simple QSAR-based web tool for the prediction of IC50 (Mean ± SD) of flavonoids against Plasmodium falciparum

JazQSAR web tool is free. Click the link to access JazQSAR

However, all users must cite the following:

1) Zothantluanga JH, Chetia D, Rajkhowa S, Umar AK (2023) Unsupervised machine learning, QSAR modeling and web tool development for streamlining the lead identification process of antimalarial flavonoids. SAR and QSAR in Environmental Research. http://dx.doi.org/10.1080/1062936X.2023.2169347

2) JazQSAR: A simple QSAR-based web tool for the prediction of IC50 (Mean ± SD) of flavonoids against Plasmodium falciparum (2023) Available: https://etflin.com/news/4.

Main idea behind JazQSAR
During the process of lead identification, we usually carry out in-vitro antimalarial whole cell assays in triplicates. This simple 2D-QSAR-based web tool (JazQSAR web tool) will mimic bioassays by predicting the IC₅₀ value in triplicates to obtain the Mean±SD.

How does it work?
1) Calculate the molecular descriptors of their flavonoids using the PaDEL-Descriptor software.
2) Enter the molecular descriptors of flavonoids in their respective input boxes.
3) Users should enter all the molecular descriptors at once.
The pIC₅₀ from model 1 will calculate the pIC₅₀ using the molecular descriptors from model 1 only, and the same goes for pIC₅₀ from model 2 and 3. The results of the IC₅₀ is given as Mean±SD in µM.

CAUTION
When entering the value of the molecular descriptors, do not round off any numbers. For example, if the calculated value of BIC0 is 0.256537367214676, do not round off this number to 0.26. Enter the value (0.256537367214676) as it is. Small decimal differences will give significantly different results.

CONTACT
If you are having any problem at any stage, or wants to calculate the Applicability Domain of your test compounds, you may send an e-mail to jameshztta@gmail.com.