AIDrug

fcd_torch

Fréchet ChemNet Distance on PyTorch

VHTS

AMEnCovDock

chemoinformatics

covid-drug-design

Code and analyses related to the ExaLearn drug design efforts

DeLinker

DiverseDRL

Drug-discovery_khanh

EGFR_DGMG

a pretrained model for molecules generation

GA

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

AIDrug/generation-under-synthetic-constraint

AIDrug/graph-based-deep-learning-literature

links to conference publications in graph-based deep learning

AIDrug/pmapper

3D pharmacophore signatures and fingerprints

AIDrug/chemoinformatics

AIDrug/mRASP2

AIDrug/Popular-RL-Algorithms

PyTorch implementation of Soft Actor-Critic (SAC), Twin Delayed DDPG (TD3), Actor-Critic (AC/A2C), Proximal Policy Optimization (PPO), QT-Opt, PointNet..

AIDrug/JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

AIDrug/pymarl2

Fine-tuned MARL algorithms on SMAC (100% win rates on most scenarios)

AIDrug/Modof

The implementation of Modof for Molecule Optimization

AIDrug/Multi-target-drug-screening-analysis

AIDrug/morld

AIDrug/Drug-discovery_khanh

AIDrug/GraphINVENT

Graph neural networks for molecular design.

AIDrug/vina_decoy_generation

This repo includes script to pipeline autodock vina to generate decoy data. (from generating pdbqt files, box files, to docking, convert back to pdbfiles)

AIDrug/hERG_Matched_Molecular_Pair_analysis

hERG Matched Molecular Pair analysis

AIDrug/pyVSvina

Virtual Screening of Ligands using Autodock Vina

AIDrug/VHTS

AIDrug/EGFR_DGMG

a pretrained model for molecules generation

AIDrug/SyntaLinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

AIDrug/RL-GraphINVENT

RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.

AIDrug/StarCraft

Implementations of IQL, QMIX, VDN, COMA, QTRAN, MAVEN, CommNet, DyMA-CL, and G2ANet on SMAC, the decentralised micromanagement scenario of StarCraft II

AIDrug/AMEnCovDock

AIDrug/molecule_generation

AIDrug/MARS

MARS: Markov Molecular Sampling for Multi-objective Drug Discovery (ICLR 2021)

AIDrug/virtual_screening_smina_script

AIDrug/google-research

Google Research

AIDrug/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

AIDrug/smina-docking-benchmark

AIDrug/liujinling_vina_screening_virtual

vina_screening_virtual

AIDrug/DiverseDRL