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3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

alphafold

Open source code for AlphaFold.

alphafold_non_docker

AlphaFold2 non-docker setup

atom3d

ATOM3D: tasks on molecules in three dimensions

awesome-graph-neural-networks

Paper Lists for Graph Neural Networks

awr

Implementation of advantage-weighted regression.

betafold

modified alphafold with configuration file option and decreased memory burden

bridgedpi

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

chei_dl-models-

Deep learning models for ChE Inhibitor screening

chembl_webresource_client

Official Python client for accessing ChEMBL API.

chemboost

chinesenmt

ChineseNMT: Translate English to Chinese with PyTorch Implementation of Transformer

ckg

Clinical Knowledge Graph (CKG) is a platform with twofold objective: 1) build a graph database with experimental data and data imported from diverse biomedical databases 2) automate knowledge discovery making use of all the information contained in the graph

debiaseddta-reproduce

Code to reproduce DebiasedDTA.

deep-learning-for-image-processing

deep learning for image processing including classification and object-detection etc.

deepdrugdomain

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

deepdtaf

a deep learning architecture for protein-ligand binding affinity prediction

deepglstm

deepgs

DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)

deeplearning

深度学习入门教程, 优秀文章, Deep Learning Tutorial

deepmgt-dti

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

dgraphdta

a novel DTA predition method using graph neural network

external-attention-pytorch

🍀 Pytorch implementation of various Attention Mechanisms, MLP, Re-parameter, Convolution, which is helpful to further understand papers.⭐⭐⭐

gmx_mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

graphdta

GraphDTA: Predicting drug-target binding affinity with graph neural networks

jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

lamcts

The release codes of LA-MCTS with its application to Neural Architecture Search.

macda

Drug-target binding affinity counterfactual generation

md_dulvy

some scripts for analysis of MD and CADD. And some tutorials.