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
•88•352•1•0•Updated Nov 5, 2024Nov 5, 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
•15•99•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•7•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•38•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
•11•65•1•1•Updated Oct 16, 2024Oct 16, 2024
reaction-graph-link-prediction
Public
Python
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Apache License 2.0
•3•10•0•0•Updated Sep 30, 2024Sep 30, 2024
exahustive_search_mol2mol
Public
Python
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Apache License 2.0
•1•11•1•0•Updated Sep 27, 2024Sep 27, 2024
Chemformer
Public
Python
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Apache License 2.0
•36•212•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•70•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•588•7•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•75•0•1•Updated May 23, 2024May 23, 2024
SMILES-RL
Public
Python
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Apache License 2.0
•5•14•0•0•Updated Apr 24, 2024Apr 24, 2024
reinforcement-learning-active-learning
Public
Python
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Apache License 2.0
•1•6•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•338•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•53•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
IcolosData
Public archive
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager
Rich Text Format
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Apache License 2.0
•3•1•0•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•108•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•143•3•0•Updated Mar 16, 2023Mar 16, 2023