A scoring function for rescoring protein-ligand binding affinity.
├── 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
Please see the DeltaVinaTutorial.pdf or visit http://www.nyu.edu/projects/yzhang/DeltaVina
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