Ecosyste.ms: Repos

An open API service providing repository metadata for many open source software ecosystems.

GitHub topics: de-novo-drug-design

JanoschMenke/metis

Python-based GUI to collect Feedback of Chemist in Molecules

Language: Python - Size: 100 MB - Last synced: 18 days ago - Pushed: 18 days ago - Stars: 21 - Forks: 4

CDDLeiden/DrugEx

De Novo Drug Design with RNNs and Transformers

Language: Jupyter Notebook - Size: 61.9 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 98 - Forks: 13

KeenThera/SECSE

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

Language: Python - Size: 4.04 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 78 - Forks: 16

yataobian/awesome-DrugAI

Research repo for AI aided drug discovery, de novo drug development and related topics

Size: 19.5 KB - Last synced: about 2 months ago - Pushed: over 2 years ago - Stars: 32 - Forks: 7

CDDLeiden/PCMol

Multi-target de novo molecular generator conditioned on AlphaFold latent embeddings.

Language: Python - Size: 1.2 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 17 - Forks: 2

charlesxu90/helm-gpt

HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer

Language: Jupyter Notebook - Size: 44.1 MB - Last synced: 3 months ago - Pushed: 5 months ago - Stars: 0 - Forks: 0

AtilMohAmine/protein2smiles-Transformer

De novo drug discovery of protein-specific using Transformer Neural Network

Language: Jupyter Notebook - Size: 64.3 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 0 - Forks: 0

YanjunLi-CS/dyscore

Open source code for DyScore

Language: Python - Size: 84.3 MB - Last synced: 8 months ago - Pushed: over 1 year ago - Stars: 20 - Forks: 4

PaccMann/paccmann_rl

Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6

Size: 31.3 KB - Last synced: 8 months ago - Pushed: over 2 years ago - Stars: 29 - Forks: 9

mathcom/MolBit

De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)

Language: Jupyter Notebook - Size: 4.58 MB - Last synced: about 1 month ago - Pushed: almost 2 years ago - Stars: 5 - Forks: 2

PaccMann/paccmann_sarscov2

Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808

Size: 1.04 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 14 - Forks: 6

shiwentao00/Molecule-RNN

A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.

Language: Python - Size: 8.01 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 7 - Forks: 0

bbrighttaer/irelease

Inverse Reinforcement Learning-based Structural Evolution of Small Molecules

Language: Python - Size: 119 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 7 - Forks: 2

Related Keywords
de-novo-drug-design 13 drug-discovery 9 deep-learning 7 cheminformatics 3 reinforcement-learning 3 machine-learning 2 proteochemometrics 2 drug-sensitivity 1 generative-models 1 transcriptomics 1 genetic-algorithm 1 gumbel-softmax 1 smiles-strings 1 variational-autoencoder 1 accelerated-discovery 1 computer-aided-synthesis-planning 1 sars-cov-2 1 generative-model 1 molecule 1 recurrent-neural-network 1 rnn 1 smiles 1 inverse-reinforcement-learning 1 recurrent-neural-networks 1 generative-ai 1 human-in-the-loop 1 preference-learning 1 chemical-space-exploration 1 fragment-based-drug-discovery 1 ai-aided-drug-discovery 1 drug-ai 1 alphafold 1 protein-language-models 1 generative-pre-trained-transformer 1 macrocyclic-peptide-design 1 bioinformatics 1 pytorch 1 transformer 1 protein-ligand-interactions 1 scoring-functions 1 virtual-screening 1