ncats / ld50-multitask
Official repository for multitask deep learning models.
☆19Updated 4 years ago
Alternatives and similar repositories for ld50-multitask:
Users that are interested in ld50-multitask are comparing it to the libraries listed below
- ☆16Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆10Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆28Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- ☆26Updated last year
- ☆32Updated last week
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- PIDGINv4☆10Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆31Updated 4 months ago