VirtualFlow / VFULinks
Streamlined version of VirtualFlow combining both VFVS and VFLP
☆21Updated 2 years ago
Alternatives and similar repositories for VFU
Users that are interested in VFU are comparing it to the libraries listed below
Sorting:
- MD pharmacophores and virtual screening☆34Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 6 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated 2 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆18Updated 2 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆37Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆52Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated 3 weeks ago
- Protein surface topographical mapping tool☆28Updated 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
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 8 months ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- ☆21Updated 11 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆25Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆28Updated 6 months ago