YAMACS-SML / GUIDE
Yasara Plugin for QM calculations
☆12Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for GUIDE
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆37Updated 3 months ago
- ☆18Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- MD pharmacophores and virtual screening☆32Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- ☆41Updated 2 years ago
- ☆33Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ☆27Updated 5 months ago
- ☆17Updated 9 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- ☆27Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆43Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 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.☆43Updated last week
- An open library to work with pharmacophores.☆37Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆18Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Machine learning accelerated docking screens☆26Updated 3 weeks ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated 8 months ago