ELELAB / pyinteraph2Links
development repository for PyInteraph2
☆23Updated 7 months ago
Alternatives and similar repositories for pyinteraph2
Users that are interested in pyinteraph2 are comparing it to the libraries listed below
Sorting:
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 4 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- Code for ApoDock☆20Updated 6 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
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- pyKVFinder: Python-C parallel KVFinder☆27Updated last month
- ☆51Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- ☆30Updated 2 years ago
- ☆21Updated 10 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 3 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 4 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆108Updated last week
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- Fully automated high-throughput MD pipeline☆81Updated last month
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆21Updated 4 months ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆53Updated 2 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Updated last week
- 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
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆37Updated last year