kamerlinlab / KINLinks
Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families".
☆18Updated last year
Alternatives and similar repositories for KIN
Users that are interested in KIN are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆38Updated this week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- development repository for PyInteraph2☆23Updated 7 months ago
- MMTSB Tool Set☆32Updated 2 months ago
- ☆21Updated 10 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 4 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- A Light-Weight And Interpretable Molecular Docking Model☆24Updated last year
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 3 weeks ago
- Code for ApoDock☆20Updated 6 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆30Updated 10 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 weeks ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 4 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated 3 weeks ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated last month
- ☆15Updated last month
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago