oddt / rfscorevs_binary
RF-Score-VS binary
☆31Updated 6 years ago
Alternatives and similar repositories for rfscorevs_binary
Users that are interested in rfscorevs_binary are comparing it to the libraries listed below
Sorting:
- An open library to work with pharmacophores.☆45Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- ☆28Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Open-source online virtual screening tools for large databases☆20Updated 10 months ago
- ☆45Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- Fully automated high-throughput MD pipeline☆60Updated this week
- ☆42Updated last week
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- ☆89Updated 2 months ago
- ☆16Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆28Updated last year
- ☆33Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- ☆16Updated 3 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆14Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago