BIMSBbioinfo / CompassDockLinks
Official Implementation of CompassDock
☆20Updated 11 months ago
Alternatives and similar repositories for CompassDock
Users that are interested in CompassDock are comparing it to the libraries listed below
Sorting:
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Public version for DistPepFold☆9Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 8 months ago
- Python package for InfoAlign☆12Updated 11 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Code for ApoDock☆20Updated 5 months ago
- ☆23Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- ☆12Updated last year
- ☆16Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆31Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- ML-guided visual inspection for molecular docking☆20Updated 3 months ago
- ☆19Updated 11 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- ☆33Updated last year
- ☆21Updated 9 months ago
- ☆20Updated 2 weeks ago
- ☆51Updated 4 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆16Updated 2 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 11 months ago