kamerlinlab / KIF
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
☆30Updated 10 months ago
Alternatives and similar repositories for KIF:
Users that are interested in KIF are comparing it to the libraries listed below
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- development repository for PyInteraph2☆22Updated last week
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆35Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆15Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- ☆28Updated last year
- ☆33Updated 6 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆18Updated 8 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated 3 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Fully automated high-throughput MD pipeline☆57Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- ☆19Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆36Updated 2 weeks ago
- ☆18Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- ☆13Updated 3 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated this week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆16Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- ☆21Updated last year
- protein structure prediction with precision☆17Updated 10 months ago
- ☆27Updated 9 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month