BIMSBbioinfo / CompassDockLinks
Official Implementation of CompassDock
☆20Updated 9 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 2 months ago
- ☆12Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 7 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last week
- Code for ApoDock☆20Updated 4 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- ☆19Updated 10 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ☆21Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 5 months ago
- ☆16Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- ☆17Updated 2 weeks ago
- DeepSP is an antibody-specific surrogate CNN model that can generate 30 spatial properties of an antibody solely based on their sequences…☆15Updated 7 months ago
- ☆33Updated last year
- Deep generative modeling of protein structural ensembles☆21Updated 4 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆27Updated last year
- Python package for InfoAlign☆12Updated 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- ☆50Updated 2 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago