MolecularAI / Deep-Drug-CoderLinks
☆17Updated 2 years ago
Alternatives and similar repositories for Deep-Drug-Coder
Users that are interested in Deep-Drug-Coder are comparing it to the libraries listed below
Sorting:
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆17Updated 2 years ago
- ☆14Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆14Updated 2 years ago
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- ☆11Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆16Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 8 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 7 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆14Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago