samoturk / mol2vec_notebooks
Mol2vec notebooks for use with Binder service
☆29Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for mol2vec_notebooks
- My (small) research project in solubility of drug-like molecules☆18Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆27Updated 2 years ago
- ☆31Updated 6 years ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆45Updated 2 years ago
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- ☆32Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- ☆36Updated 3 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- blogpost notebooks☆20Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆16Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆23Updated 5 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆35Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- ☆28Updated last year
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago