Pinned Repositories
Chemical-Diversity-with-tSNE
Using t-SNE to visualize the diversity of chemical libraries
DFGmodX
Generate Typical Protein Kinase Catalytic Domain in Active (CIDI) and Inactive Conformations (CIDO/CODI/CODO)
GAMD_scripts
Gaussian Accelerated MD scripts
Kinformation_MD
Classification of Protein Kinase Conformations in MD trajectory
Ligand-Based_Search
Ligand-based searching for molecules using FingerPrint similarity
Ligand_Enrichment
Calculate the AUC performance of Virtual Screening Enrichment
LigandMMPA
Prepare and fragmentate ligands for matched-molecular pair analysis
RAMAplot
Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory
Structure-Based_docking
Scripts to do docking, single virtual screening, and etc.
Useful_Scripts
General Linux/Python scripts for various purposes
mungpeter's Repositories
mungpeter/Structure-Based_docking
Scripts to do docking, single virtual screening, and etc.
mungpeter/RAMAplot
Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory
mungpeter/GAMD_scripts
Gaussian Accelerated MD scripts
mungpeter/Ligand_Enrichment
Calculate the AUC performance of Virtual Screening Enrichment
mungpeter/LigandMMPA
Prepare and fragmentate ligands for matched-molecular pair analysis
mungpeter/DFGmodX
Generate Typical Protein Kinase Catalytic Domain in Active (CIDI) and Inactive Conformations (CIDO/CODI/CODO)
mungpeter/Ligand-Based_Search
Ligand-based searching for molecules using FingerPrint similarity
mungpeter/Useful_Scripts
General Linux/Python scripts for various purposes
mungpeter/Chemical-Diversity-with-tSNE
Using t-SNE to visualize the diversity of chemical libraries
mungpeter/Kinformation_MD
Classification of Protein Kinase Conformations in MD trajectory
mungpeter/Konformation
Define the conformation of the atomic structure of protein kinase catalytic domain