What is this pCDK1i_v1.0?

pCDK1i stands for predictor of CDK1 inhibitor. It is a -based Web Application. that predict the CDK1 inhibitory property (Active or Inactive) of query molecule. This tool also allow batch prediction.

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This tool is a part of the manuscript:

Identifying novel inhibitors for CDK1 and developing a predictive tool (pCDK1i_v1.0) by integrated AI/ML techniques, molecular docking, molecular dynamics simulations and quantum mechanical calculation. (under preparation)

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How to use this?

The pCDK1i_v1.0 web application can be used by following This Link.

1: For Single Molecule Prediction: Just enter a SMILES string or draw from the Sketcher to predict its CDK1 inhibitory class (Active or Inactive)!

2: Batch Prediction: Provide a CSV or Excel File with the Smiles of your query molecules.

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Example Smiles:

1. Known CDK1 inhibitor CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1

2. Known CDK1 Inactive molecule CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1

3. 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 my mail id pharmacist.amin@gmail.com