volkamerlab / teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
β785Updated 4 months ago
Related projects β
Alternatives and complementary repositories for teachopencadd
- Practical Cheminformatics Tutorialsβ821Updated this week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to π Adasme β¦β464Updated 3 months ago
- β339Updated last year
- A deep learning framework for molecular dockingβ632Updated last month
- Cloud-based molecular simulations for everyoneβ393Updated 3 weeks ago
- PDBFixer fixes problems in PDB filesβ494Updated last week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.β365Updated this week
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.β595Updated 5 months ago
- Tutorials to learn how to work with the RDKitβ265Updated last year
- Official Python client for accessing ChEMBL APIβ379Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and moreβ372Updated 3 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistryβ680Updated 3 months ago
- AutoDock Vinaβ617Updated last week
- Open Drug Discovery Toolkitβ419Updated last year
- a molecular descriptor calculatorβ367Updated 9 months ago
- Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and designβ492Updated 3 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.β264Updated 9 months ago
- List of Molecular and Material design using Generative AI and Deep Learningβ679Updated this week
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting fβ¦β259Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.β229Updated 2 weeks ago
- Molecular Processing Made Easy.β469Updated 5 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scienβ¦β299Updated 2 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a proteinβ482Updated last year
- Benchmarks for generative chemistryβ414Updated 9 months ago
- A Python Package for Protein Dynamics Analysisβ434Updated this week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.β294Updated 3 years ago
- Google Colab Tutorials for IBM3202β245Updated 2 weeks ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithmβ307Updated 10 months ago
- Public RFDiffusionAA repoβ319Updated 4 months ago
- Collected scripts for Pymolβ448Updated last month