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 7 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 8 months ago
- ☆48Updated last month
- ☆37Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated 2 weeks ago
- ☆32Updated last year
- few-shot compound activity regression☆13Updated 10 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆36Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Code for ApoDock☆20Updated 2 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆14Updated 11 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- ☆40Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆72Updated 3 weeks ago
- ☆35Updated last week
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- ☆32Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- ☆18Updated 2 years ago
- ☆43Updated 2 weeks ago
- ☆26Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated 11 months ago
- ☆23Updated 10 months ago