volkamerlab / teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
β821Updated 2 weeks ago
Alternatives and similar repositories for teachopencadd:
Users that are interested in teachopencadd are comparing it to the libraries listed below
- Practical Cheminformatics Tutorialsβ878Updated this week
- Cloud-based molecular simulations for everyoneβ414Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to π Adasme β¦β492Updated 3 weeks ago
- A deep learning framework for molecular dockingβ665Updated 2 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.β412Updated last week
- β346Updated last year
- AutoDock Vinaβ668Updated this week
- Tutorials to learn how to work with the RDKitβ280Updated last year
- Interaction Fingerprints for protein-ligand complexes and moreβ386Updated 2 weeks ago
- Open Drug Discovery Toolkitβ428Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a proteinβ487Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistryβ711Updated last month
- PDBFixer fixes problems in PDB filesβ514Updated 2 weeks ago
- Molecular Processing Made Easy.β477Updated 8 months ago
- Official Python client for accessing ChEMBL APIβ390Updated 3 weeks ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.β624Updated 8 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scienβ¦β321Updated 5 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithmβ319Updated 2 months ago
- Collected scripts for Pymolβ460Updated last week
- List of Molecular and Material design using Generative AI and Deep Learningβ737Updated this week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.β239Updated last month
- a molecular descriptor calculatorβ385Updated last year
- Benchmarks for generative chemistryβ431Updated last year
- Google Colab Tutorials for IBM3202β255Updated 3 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Dockingβ1,172Updated 5 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting fβ¦β263Updated last year
- A Python Package for Protein Dynamics Analysisβ448Updated last week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.β308Updated 3 years ago
- AutoDock for GPUs and other acceleratorsβ439Updated 2 weeks ago
- User friendly and accurate binder design pipelineβ445Updated last month