tevang / tutorialsLinks
Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
☆34Updated 4 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆34Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆17Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆45Updated 4 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- ☆45Updated 3 weeks ago
- ☆28Updated 3 weeks ago
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- An open library to work with pharmacophores.☆45Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- ☆27Updated 3 years ago
- ☆28Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Machine learning accelerated docking screens☆53Updated 4 months ago