denovo-design

There are 2 repositories under denovo-design topic.

MolecularAI / Reinvent
cheminformatics neural-networks astrazeneca reinforcement-learning denovo-design transfer-learning
Language:Python 332
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks reinforcement-learning transfer-learning drug-design drug-discovery
Language:Python 233
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.
autoencoders denovo-design drug-discovery lstm-neural-networks molecules neural-network smiles-strings
Language:Python 181
MolecularAI / ReinventCommunity
astrazeneca cheminformatics denovo-design jupyter-notebook neural-networks reinforcement-learning transfer-learning
Language:Jupyter Notebook 145
MolecularAI / DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
astrazeneca chemoinformatics denovo-design jupyter-notebook molecular-docking reinforcement-learning
Language:Python 97
asarigun / awesome-denovo-papers
Awesome De novo drugs design papers
deep-generative-models denovo-design gans cheminformatics deep-learning machine-learning neural-networks paper diffusion-model gcn gnns drug-design drug-discovery generative-model variational-autoencoder target-based-drug
75
sarisabban / RamaNet
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
protein-structure machine-learning pdb dataset neural-network denovo-design denovo protein-design rmsd topology hpc ab-initio amino-acids
Language:Python 47
HUBioDataLab / DrugGEN
Official implementation of DrugGEN
deep-learning denovo-design drug-discovery drug-target-interactions generative-adversarial-network generative-models graph-neural-networks machine-learning pytorch transformer
Language:Python 41
futianfan / DST
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
cheminformatics denovo-design drug-design drug-discovery graph-neural-networks molecule-gene
Language:Python 26
MolecularAI / DockStreamCommunity
astrazeneca chemoinformatics denovo-design jupyter-notebook molecular-docking reinforcement-learning
Language:Jupyter Notebook 25
futianfan / MIMOSA
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
molecule-generation drug-discovery denovo-design small-molecules pretrained-models graph-neural-net
Language:Python 24
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.
cheminformatics denovo-design molecule-generation pretrained-language-models
Language:Jupyter Notebook 17
sarisabban / Pose
A bare metal Python library for building and manipulating protein molecular structures
amino-acids bioinformatics computational-biology denovo denovo-design pdb pose protein-design protein-structure topology biomolecular-simulation biomolecule molecular-simulation molecule protein proteins game-engine numpy python
Language:Python 11
EvolveWithProseeker / Proseeker
In silico directed evolution
bioinformatics protein-design denovo-design evolutionary-algorithm
Language:Python 8
asarigun / DrugGEN
Official implementation of DrugGEN in PyTorch
deep-learning denovo-design drug-targets gan generative-adversarial-network machine-learning pytorch
Language:Python 7
Augus1999 / AkAne
AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.
chemistry deep-neural-networks denovo-design graph-neural-networks machine-learning multitask-learning transformer pytorch-implementation
Language:Python 1
sarisabban / MiraMar
De novo cyclic protein polypeptide design using reinforcement learning.
biomolecular-simulation computational-biology gym gym-environment machine-learning molecular-simulation reinforcement-learning structural-biology protein-structure proteins game game-development games denovo-design numpy openai openai-gym scipy tianshou cleanrl
Language:Python 1