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☆17Updated 5 years ago
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆17Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆31Updated 7 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 4 years ago
- ☆15Updated 3 years ago
- Benchmark interpretation of QSAR models☆14Updated 3 years ago
- blogpost notebooks☆20Updated 5 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 5 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆14Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆44Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 4 months ago