PaccMann / paccmann_sarscov2Links
Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808
☆19Updated 4 years ago
Alternatives and similar repositories for paccmann_sarscov2
Users that are interested in paccmann_sarscov2 are comparing it to the libraries listed below
Sorting:
- Variational Autoencoder for Molecules☆32Updated 6 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆21Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated this week
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last week
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- protein conformational spaces meet machine learning☆47Updated 3 months ago
- ☆11Updated 2 years ago
- Everything to do with the Mur Ligase Project☆28Updated 6 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 2 years ago
- Interactive plots with chemical structures☆15Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Overview of published generative models that produce molecules☆15Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆124Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- ☆26Updated last year
- ☆75Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year