JazQSAR: A simple QSAR-based web tool for the prediction of IC50 (Mean ± SD) of flavonoids against Plasmodium falciparum
During the process of lead identification, we usually carry out in-vitro antimalarial whole cell assays in triplicates. In this simple web tool that we have developed, the in-silico approach will mimic bioassays by predicting the IC50 value in triplicates to obtain the Mean±SD. We have adopted this approach to reduce potential prediction errors.
James H. Zothantluanga
Wednesday, 14 June 2023
ETFLIN original image generated by AI
JazQSAR web tool is free. Click the link to access JazQSAR
However, all users must cite the following:
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.
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.
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 firstname.lastname@example.org.