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deltavina's Introduction

DeltaVina

A scoring function for rescoring protein-ligand binding affinity.

Project Organization

├── LICENSE
├── README.md          <- README file.
│
├── docs               <- A default Sphinx project; see sphinx-doc.org for details
│
├── bin                <- Master script to run deltavina
│   └── dvrf20.py
│
├── src                <- Source code for use in this project.
│   ├── __init__.py    <- Makes src a Python module
│   │
│   ├── features       <- Scripts to turn raw data into features for modeling
│   │   ├── pharma.py  
│   │   ├── featureSASA.py 
│   │   ├── featureVina.py 
│   │   └── tests
│   │
│   └── models         <- Trained model rffit.rda and scripts to run model
│       ├── rffit.rda
│       ├── modelDV.py
│       └── tests
│
└── examples           <- Examples

How to use

Please see the DeltaVinaTutorial.pdf or visit http://www.nyu.edu/projects/yzhang/DeltaVina

Reference

Cheng Wang, and Yingkai Zhang, J. Comput. Chem. 2017, 38, 169-177.

Improving Scoring-Docking-Screening Powers of Protein–Ligand Scoring Functions using Random Forest

deltavina's People

Contributors

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