YAMACS-SML / GUIDELinks
Yasara Plugin for QM calculations
☆13Updated last year
Alternatives and similar repositories for GUIDE
Users that are interested in GUIDE are comparing it to the libraries listed below
Sorting:
- ☆28Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆15Updated last year
- ☆13Updated last year
- ☆28Updated 2 years ago
- ☆35Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- ☆21Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- ☆25Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 3 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆37Updated this week