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1. FEP_OpenFE FEP_OpenFE Public

   Free energy perturbation (FEP) workflow for PIM1 kinase inhibitors using OpenFE/OpenMM

   Jupyter Notebook

2. Predictive_DT-NN_MR1-target Predictive_DT-NN_MR1-target Public

   Machine learning models (decision tree/NN) for discriminating MR1 target binders

   Jupyter Notebook

3. CrossDocker CrossDocker Public

   CrossDocker: a tool for performing cross-docking using Autodock Vina

   Python 5 1

4. ezqsar ezqsar Public

   It can easily create a MLR-QSAR model from a proper set of compounds.

   R 4 7

5. Gene-expression-analysis Gene-expression-analysis Public

   Supervised/unsupervised ML on TCGA-PRAD expression data, identifying SPAG1/PLEKHF2 in prostate-cancer lymph-node extension

   Jupyter Notebook

6. mlmolprop mlmolprop Public

   Machine learning and cheminformatics toolkit for molecular modeling.

   Python