bartongroup / LBS-comparison
This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools
☆14Updated 4 months ago
Alternatives and similar repositories for LBS-comparison:
Users that are interested in LBS-comparison are comparing it to the libraries listed below
- few-shot compound activity regression☆13Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 2 weeks ago
- ☆22Updated 7 months ago
- ☆19Updated 2 years ago
- ☆23Updated 4 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆31Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 10 months ago
- ☆34Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- ☆12Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated 6 months ago
- ☆12Updated 5 months ago
- Implementation for SuperWater☆26Updated last month
- ☆31Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆44Updated 3 months ago