BIMSBbioinfo / CompassDock
Official Implementation of CompassDock
☆18Updated 5 months ago
Alternatives and similar repositories for CompassDock:
Users that are interested in CompassDock are comparing it to the libraries listed below
- Code for ApoDock☆19Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆26Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated 11 months ago
- ☆23Updated 4 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- ☆12Updated 8 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 7 months ago
- Explicit crosslinks in AlphaFold 3☆21Updated 2 weeks ago
- Repo contains source code of the SurfaceID paper☆21Updated last year
- ☆17Updated 3 months ago
- NuFold: End-to-End Approach for RNA Tertiary Structure Prediction with Flexible Nucleobase Center Representation☆31Updated last month
- Modelling protein conformational landscape with Alphafold☆46Updated 3 weeks ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 3 months ago
- ☆18Updated 5 months ago
- ☆31Updated last year
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆13Updated 7 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆25Updated last month
- Code for the paper "Learning to engineer protein flexibility".☆16Updated this week
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆16Updated 3 months ago
- Making Protein folding accessible to all!☆22Updated last year
- Code for deep learning guided design of dynamic proteins☆17Updated 8 months ago
- ☆18Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 2 weeks ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 10 months ago
- ☆16Updated 6 months ago