What is this PGMP_v1?

PGMP_v1 is an online tool hosted on Google Colab that predict the peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulatory property (1 = Active, 0 = Inactive) of a small molecule and also visualize the molecule.

PGMP stands fro PPAR-Gamma Modulator(s) Predictor.

This Google Colab notebook is a supplementary material of the paper "PPARg Predictor" (manuscript under preparation).

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Please follow these three steps before running this notebook.

1: Download the two csv files provided herewith (named 'PGMPv1_Train.csv' and 'PGMPv1_Test.csv') and create a folder named "PGMP_v1_datasets". Move these two csv files in to the folder PGMP_v1_datasets.

or Download the folder named "PGMP_v1_datasets" Directly Download.

2: Upload this folder (PGMP_v1_datasets) in your Google Drive. Copy this path. Make sure that 'PGMPv1_Train.csv' and 'PGMPv1_Test.csv' are present in that folder PGMP_v1_datasets.

3: and execute it to predict the PPAR-gamma modulatory property of the query molecule as well as visualize the molecule.

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Example Smiles:

(a) PPAR-g Inactive/CHEMBL465746: COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc1

(b) Known PPAR-g Active/CHEMBL3695901: Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NC(C)(C)c3ccc(Br)cc3)cc12

(c) Imatinib: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

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Bugs: If you encounter any bugs, please report the issue to Dr. Sk. Abdul Amin.