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
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆10Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 5 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- ☆28Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆10Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- ☆17Updated last year
- comparing drug classification methods☆19Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆26Updated 11 months ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- ☆21Updated 4 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆16Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago