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

James H. Zothantluanga
Saturday, 15 October 2022

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JazQSAR web tool is free. However, all users must cite the following:

1) Zothantluanga JH, Chetia D, Rajkhowa S, Umar AK (2022) Unsupervised machine learning, QSAR modeling and web tool development for streamlining the lead identification process of antimalarial flavonoidsUnder communication
2) JazQSAR: A simple QSAR-based web tool for the prediction of IC50 (Mean ± SD) of flavonoids against Plasmodium falciparum (2022) 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?
First of all, users should calculate the molecular descriptors of their flavonoids using the PaDEL-Descriptor software. Users should check the Applicability Domain of the flavonoids that are to be evaluated. Users should enter the molecular descriptors of flavonoids in their respective input boxes. 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.

Please enter your data at the appropriate boxes:

pIC50 from model 1 =
pIC50 from model 2 =
pIC50 from model 3 =
IC50 =

CONTACT
If you are having any problem at any stage, send an e-mail to [email protected]. We will help you for free.

Tags:

QSAR Flavonoids IC50

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