bii-dpi Goto Github PK

aedpi

aefs

DTI prediction method

arpeggio

Calculation of interatomic interactions in molecular structures

attentionsitedti

This is The repository for Paper "AttentionSiteDTI: Attention Based Model for Predicting Drug-Target Interaction Using Graph Representation of Ligands and 3D Structure of Protein Binding Sites"

bayesian_opt

bridgedpi

BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interaction

data

dgl-lifesci

Python package for graph neural networks in chemistry and biology

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dlscore-cnn

dpi_presentations

Repository of past presentations on DPI, made during weekly update meetings.

drugvqa

Predicting Drug Protein Interaction using Quasi-Visual Question Answering System

efficient-3dcnns

PyTorch Implementation of "Resource Efficient 3D Convolutional Neural Networks", codes and pretrained models.

fast

Fusion models for Atomic and molecular STructures (FAST)

g2gnn

graphmake

hgp-sl

Hierarchical Graph Pooling with Structure Learning

onionnet-2

OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.

pignet

PIGNet source code

plotly_example

pyppca

Probabilistic PCA which is applicable also on data with missing values. Missing value estimation is typically better than NIPALS but also slower to compute and uses more memory. A port to Python of the implementation by Jakob Verbeek.

pytorch_gpu_singularity

A Pytorch deep learning singularity container

sfcnn

A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.

shufflenet

ShuffleNet in PyTorch. Based on https://arxiv.org/abs/1707.01083

sing

temp