Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
☆57Jun 24, 2025Updated 8 months ago
Alternatives and similar repositories for GrASP
Users that are interested in GrASP are comparing it to the libraries listed below
Sorting:
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 3 weeks ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated last month
- ☆13Dec 5, 2024Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Apr 26, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Feb 1, 2026Updated last month
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 3 weeks ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Jan 22, 2026Updated last month
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- 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
- ☆70Feb 13, 2026Updated 2 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- 2D portraits of 3D protein structures☆27Sep 30, 2025Updated 5 months ago
- Docking Tool Benchmarking Workflow☆25Jul 17, 2024Updated last year
- Clusters protein chains based on CA distance difference☆16Feb 4, 2025Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- ☆55Nov 25, 2025Updated 3 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- ☆31Jan 12, 2026Updated last month
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- ☆92Aug 23, 2024Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- A fast, alignment-free method for estimating sequence conservation using protein sequence embedding☆17Feb 6, 2023Updated 3 years ago
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated 3 weeks ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- ☆12Jul 5, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 24, 2026Updated last week
- development repository for PyInteraph2☆22Mar 26, 2025Updated 11 months ago
- A graph-based workflow manager for computational chemistry pipelines☆70Feb 18, 2026Updated last week