samoturk / mol2vec_notebooksLinks
Mol2vec notebooks for use with Binder service
☆29Updated 7 years ago
Alternatives and similar repositories for mol2vec_notebooks
Users that are interested in mol2vec_notebooks are comparing it to the libraries listed below
Sorting:
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆17Updated 2 years ago
- ☆31Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- ☆17Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- RDKit code for the JCIM article☆16Updated 12 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- ☆14Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 2 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ☆14Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆28Updated 2 years ago
- blogpost notebooks☆20Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago