HUBioDataLab/DrugGEN

Official implementation of DrugGEN

Language: Python - Size: 104 MB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 42 - Forks: 13

asarigun/DrugGEN

Official implementation of DrugGEN in PyTorch

Language: Python - Size: 285 MB - Last synced: 11 days ago - Pushed: 8 months ago - Stars: 8 - Forks: 0

Augus1999/AkAne

AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.

Language: Python - Size: 5.11 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 1 - Forks: 0

asarigun/awesome-denovo-papers

Awesome De novo drugs design papers

Size: 57.6 KB - Last synced: 4 days ago - Pushed: 7 months ago - Stars: 75 - Forks: 10

MolecularAI/REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Language: Python - Size: 1.24 GB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 222 - Forks: 53

MolecularAI/Reinvent 📦

Language: Python - Size: 118 MB - Last synced: about 1 month ago - Pushed: 8 months ago - Stars: 332 - Forks: 107

MolecularAI/ReinventCommunity 📦

Language: Jupyter Notebook - Size: 593 MB - Last synced: about 1 month ago - Pushed: about 2 years ago - Stars: 146 - Forks: 56

MolecularAI/DockStream 📦

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Language: Python - Size: 15.3 MB - Last synced: about 1 month ago - Pushed: about 1 year ago - Stars: 97 - Forks: 29

futianfan/DST

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Language: Python - Size: 194 KB - Last synced: about 2 months ago - Pushed: 11 months ago - Stars: 26 - Forks: 6

MolecularAI/DockStreamCommunity 📦

Language: Jupyter Notebook - Size: 9.2 MB - Last synced: about 1 month ago - Pushed: about 1 year ago - Stars: 25 - Forks: 11

sarisabban/MiraMar

De novo cyclic protein polypeptide design using reinforcement learning.

Language: Python - Size: 2.26 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

boun-tabi/biochemical-lms-for-drug-design

Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.

Language: Jupyter Notebook - Size: 2.11 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 13 - Forks: 2

futianfan/MIMOSA

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

Language: Python - Size: 1.62 MB - Last synced: about 2 months ago - Pushed: 11 months ago - Stars: 24 - Forks: 5

sarisabban/Pose

A bare metal Python library for building and manipulating protein molecular structures

Language: Python - Size: 1.29 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 10 - Forks: 1

pcko1/Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

Language: Python - Size: 116 MB - Last synced: 7 months ago - Pushed: about 1 year ago - Stars: 175 - Forks: 54

sarisabban/RamaNet

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

Language: Python - Size: 1.66 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 42 - Forks: 9