kamerlinlab / KIFLinks
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
☆31Updated last month
Alternatives and similar repositories for KIF
Users that are interested in KIF are comparing it to the libraries listed below
Sorting:
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated this week
- Fully automated high-throughput MD pipeline☆81Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 weeks ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 2 weeks ago
- ☆21Updated 10 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- ☆28Updated 5 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 4 months ago
- ☆69Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- ☆51Updated 5 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- ☆18Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆30Updated 10 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 2 months ago
- ☆25Updated 8 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated last week
- Free Parametrization for Small Molecules☆47Updated 3 weeks ago