Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
☆58Mar 3, 2026Updated 3 weeks ago
Alternatives and similar repositories for GrASP
Users that are interested in GrASP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated 2 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 14, 2026Updated last week
- ☆13Dec 5, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Jan 22, 2026Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- ☆70Feb 13, 2026Updated last month
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Mar 14, 2026Updated last week
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆51Oct 27, 2025Updated 4 months ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last month
- ☆93Aug 23, 2024Updated last year
- ☆71Nov 25, 2025Updated 3 months ago
- Deep learning tools for peptide substrate prediction and generation☆41Nov 20, 2025Updated 4 months ago
- ☆12Jul 5, 2024Updated last year
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- ☆13Oct 9, 2024Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆14May 15, 2024Updated last year
- ☆92Sep 25, 2024Updated last year
- ☆11Oct 25, 2023Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 3 weeks ago
- ☆15Dec 4, 2023Updated 2 years ago
- Clusters protein chains based on CA distance difference☆16Updated this week
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆20Sep 12, 2023Updated 2 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- development repository for PyInteraph2☆22Updated this week
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- Docking Tool Benchmarking Workflow☆25Jul 17, 2024Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆177Oct 7, 2025Updated 5 months ago