ELELAB / pyinteraph2Links
development repository for PyInteraph2
☆23Updated 6 months ago
Alternatives and similar repositories for pyinteraph2
Users that are interested in pyinteraph2 are comparing it to the libraries listed below
Sorting:
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- ☆21Updated 9 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated this week
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated 3 weeks ago
- Code for ApoDock☆20Updated 6 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆16Updated last month
- MD pharmacophores and virtual screening☆33Updated last year
- ☆30Updated 2 years ago
- ☆51Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 2 weeks ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 3 months ago
- ☆16Updated 2 months ago
- ☆18Updated 3 years ago
- Fully automated high-throughput MD pipeline☆79Updated last month
- ☆33Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago