rotein Interface Prediction using Graph Convolutional Networks

Unofficial TensorFlow implementation of Protein Interface Prediction using Graph Convolutional Networks.

Usage

$ unzip dataset.zip
$ python run.py

Dataset

Number of samples

Set Complex Positive Negative
Training 140 12866 (9.1 %) 128660 (90.9 %)
Validation 35 3138 (0.2 %) 31380 (99.8 %)
Test 55 4871 (0.1 %) 4953446 (99.9 %)

ligand

receptor

Sample view for Ligand and Receptor respectively.

Feature description

Graph
│
├── Vertex: 70 features
│    ├── Windowed Position Specific Scoring Matrix: 20
│    ├── Relative Accessible Surface Area: 1
│    ├── Residue Depth: 2
│    ├── Protrusion Index: 6
│    ├── Hydrophobicity: 1
│    └── Half Sphere Amino Acid Composition: 40
└── Edge: 2 features
     ├── Average Atomic Distance: 1
     └── CCαO Angle: 1

equation

Three equations for each neural network in this repository. Each equation is provided as net00_pipgcn_navg.py, net01_pipgcn_neavg.py, and net02_pipgcn_odepn.py

Result

  • Refer that the results shown below are temporary results. (AUROC: 0.81421)
  • The model tuning process is not finished completely.

loss

Loss graph.

result

Results of the test process. The first figure (upper side) shows the negative interaction score between ligand and receptor. The lower side figures show a histogram of negative interaction score of negative labeled and positive labeled sample.

Requirements

GitHub

https://github.com/YeongHyeon/PIPGCN-TF2