bartongroup / LBS-comparisonLinks
This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools
☆16Updated 9 months ago
Alternatives and similar repositories for LBS-comparison
Users that are interested in LBS-comparison are comparing it to the libraries listed below
Sorting:
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆51Updated 4 months ago
- ☆46Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- ☆28Updated 2 years ago
- ☆39Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 8 months ago
- ☆32Updated 2 years ago
- few-shot compound activity regression☆13Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆20Updated 2 years ago
- Implementation for SuperWater☆33Updated 3 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- ☆33Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆19Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Open-source online virtual screening tools for large databases☆29Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- ☆37Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆49Updated 2 months ago