ci-lab-cz / easydock
☆37Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for easydock
- Automate MD associated calculations☆38Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆27Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- ☆33Updated 8 months ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- RF-Score-VS binary☆30Updated 6 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- An open library to work with pharmacophores.☆39Updated 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.☆43Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 8 months ago
- ☆44Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆69Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆25Updated 10 months ago
- The public versio☆36Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- ☆18Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆19Updated last month
- ☆85Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- A collections of scripts for working molecular dynamics simulations☆40Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Lightweight induced fit docking☆19Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago