gmum / metstab-shap
Analyse metabolic stability predictions using SHapley Additive exPlanations.
☆11Updated last year
Alternatives and similar repositories for metstab-shap:
Users that are interested in metstab-shap are comparing it to the libraries listed below
- ☆15Updated last year
- ☆14Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Using Jupyter Notebooks for Re-training Machine Learning Models☆9Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- ☆12Updated 6 years ago
- ☆9Updated 3 years ago
- Paper for release☆11Updated 3 years ago
- ☆18Updated 5 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- 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
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆11Updated last year
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- ☆12Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆10Updated last year
- ☆18Updated 3 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 4 months ago
- ☆14Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago