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
☆15Updated 6 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:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- ☆35Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- ☆45Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆32Updated last week
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- few-shot compound activity regression☆13Updated 9 months ago
- ☆35Updated 2 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆13Updated 10 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- ☆25Updated last year
- ☆32Updated 2 years ago
- ☆40Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 2 months ago
- ☆32Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- ☆27Updated 9 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago