radifar / PyPLIF-HIPPOS
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
☆28Updated last year
Related projects ⓘ
Alternatives and complementary repositories for PyPLIF-HIPPOS
- ☆30Updated 7 months ago
- ☆44Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- An open library to work with pharmacophores.☆37Updated last year
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Python package to facilitate the use of popular docking software☆14Updated last year
- Scripts to do docking, single virtual screening, and etc.☆15Updated 11 months ago
- Machine learning accelerated docking screens☆27Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- ☆18Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆11Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- ☆26Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Automate MD associated calculations☆35Updated this week
- ☆26Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆14Updated last month
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆18Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month