AstraZeneca - Molecular AI

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39 repositories

REINVENT4
Public
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design
Python
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Apache License 2.0
•91•370•0•0•Updated Nov 27, 2024Nov 27, 2024
uq4dd
Public
UQ4DD: Uncertainty Quantification for Drug Discovery
deep-learning drug-discovery uncertainty-quantification probability-calibration molecular-property-prediction
Python
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Apache License 2.0
•0•1•0•0•Updated Nov 14, 2024Nov 14, 2024
QSARtuna
Public
QSARtuna: QSAR model building with the optuna framework
computational-chemistry compchem hyperparameter-optimization uncertainty-estimation qsar explainability optuna chemprop qsar-models peptide-modelling
Jupyter Notebook
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Apache License 2.0
•16•102•1•0•Updated Oct 25, 2024Oct 25, 2024
maize-contrib
Public
Contributed and additional nodes for maize
Python
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Apache License 2.0
•5•9•0•0•Updated Oct 23, 2024Oct 23, 2024
maize
Public
A graph-based workflow manager for computational chemistry pipelines
Python
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Apache License 2.0
•3•41•1•0•Updated Oct 23, 2024Oct 23, 2024
reaction_utils
Public
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Python
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Apache License 2.0
•12•68•1•1•Updated Oct 16, 2024Oct 16, 2024
reaction-graph-link-prediction
Public
Python
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Apache License 2.0
•3•11•0•0•Updated Sep 30, 2024Sep 30, 2024
exahustive_search_mol2mol
Public
Python
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Apache License 2.0
•1•11•0•0•Updated Sep 27, 2024Sep 27, 2024
Chemformer
Public
Python
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Apache License 2.0
•37•215•5•0•Updated Sep 2, 2024Sep 2, 2024
route-distances
Public
Tools and routines to calculate distances between synthesis routes and to cluster them.
cheminformatics clustering astrazeneca
Python
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MIT License
•5•20•0•1•Updated Aug 21, 2024Aug 21, 2024
PaRoutes
Public
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
Python
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Apache License 2.0
•9•72•0•0•Updated Aug 5, 2024Aug 5, 2024
aizynthfinder
Public
A tool for retrosynthetic planning
cheminformatics neural-networks monte-carlo-tree-search chemical-reactions astrazeneca reaction-informatics
Python
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MIT License
•135•598•8•4•Updated Jun 3, 2024Jun 3, 2024
aizynthtrain
Public
Tools to train synthesis prediction models
Python
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Apache License 2.0
•7•21•3•0•Updated May 29, 2024May 29, 2024
pysmilesutils
Public
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Python
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Apache License 2.0
•18•76•0•1•Updated May 23, 2024May 23, 2024
SMILES-RL
Public
Python
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Apache License 2.0
•5•16•1•0•Updated Apr 24, 2024Apr 24, 2024
reinforcement-learning-active-learning
Public
Python
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Apache License 2.0
•1•7•0•0•Updated Apr 15, 2024Apr 15, 2024
transformer_rl
Public
Evaluation of Reinforcement Learning in Transformer-based Molecular Design
Python
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Apache License 2.0
•1•4•0•0•Updated Mar 11, 2024Mar 11, 2024
Reinvent
Public archive
cheminformatics neural-networks denovo-design astrazeneca reinforcement-learning transfer-learning
Python
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Apache License 2.0
•110•339•1•0•Updated Oct 19, 2023Oct 19, 2023
reinvent-scoring
Public archive
Python
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Apache License 2.0
•15•10•0•0•Updated Jun 13, 2023Jun 13, 2023
MMP_project
Public archive
Code for paper
machine-learning drug-design qsar matched-molecular-pair non-additive-effects qsar-models
Jupyter Notebook
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Apache License 2.0
•1•5•0•0•Updated Mar 17, 2023Mar 17, 2023
reinvent-scoring-gpflow
Public archive
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
Python
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Apache License 2.0
•0•1•0•0•Updated Mar 17, 2023Mar 17, 2023
reinvent-hitl
Public archive
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
Python
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Apache License 2.0
•6•22•0•0•Updated Mar 17, 2023Mar 17, 2023
Icolos
Public archive
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
Python
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Apache License 2.0
•14•54•5•0•Updated Mar 16, 2023Mar 16, 2023
IcolosCommunity
Public archive
Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager
Jupyter Notebook
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Apache License 2.0
•4•6•1•0•Updated Mar 16, 2023Mar 16, 2023
Levenshtein
Public archive
Levenshtein SMILES augmentation for reaction datasets
Python
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Apache License 2.0
•2•8•0•0•Updated Mar 16, 2023Mar 16, 2023
Siamese-RNN-Self-Attention
Public archive
Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction
deep-neural-networks cheminformatics recurrent-neural-networks siamese-neural-network astrazeneca
Python
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Apache License 2.0
•4•10•1•0•Updated Mar 16, 2023Mar 16, 2023
NonadditivityAnalysis
Public archive
Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
Jupyter Notebook
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Apache License 2.0
•4•11•2•1•Updated Mar 16, 2023Mar 16, 2023
DockStream
Public archive
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
Python
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Apache License 2.0
•32•109•3•0•Updated Mar 16, 2023Mar 16, 2023
DockStreamCommunity
Public archive
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
Jupyter Notebook
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Apache License 2.0
•13•26•2•0•Updated Mar 16, 2023Mar 16, 2023
deep-molecular-optimization
Public archive
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
transformer seq2seq molecular-optimization multi-property-optimization
Python
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Apache License 2.0
•39•144•3•0•Updated Mar 16, 2023Mar 16, 2023