eloyfelix / blog_notebooksLinks
blogpost notebooks
☆20Updated 4 years ago
Alternatives and similar repositories for blog_notebooks
Users that are interested in blog_notebooks are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- ☆21Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Python API for Pharmer☆12Updated 6 years ago
- ☆17Updated last year
- ☆45Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- ☆20Updated 2 years ago
- ☆34Updated last year
- ☆54Updated 4 months ago
- ☆12Updated 3 years ago
- ☆64Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆27Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆37Updated 3 weeks ago
- MD pharmacophores and virtual screening☆33Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago