MolecularAI / Deep-Drug-Coder
☆17Updated last year
Alternatives and similar repositories for Deep-Drug-Coder:
Users that are interested in Deep-Drug-Coder are comparing it to the libraries listed below
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- ☆14Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆9Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- ☆13Updated last year
- ☆22Updated 3 years ago
- ☆16Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Code available for the quantitative pharmacophores☆11Updated 2 years ago
- ☆24Updated 8 months ago
- Python API for Pharmer☆11Updated 5 years ago
- Generative RNN for molecule de novo design☆18Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated 11 months ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- ☆16Updated 5 years ago
- ☆10Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 10 months ago