P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
☆401Mar 17, 2026Updated this week
Alternatives and similar repositories for p2rank
Users that are interested in p2rank are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆452Mar 9, 2026Updated 2 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆660Oct 30, 2025Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆876Feb 26, 2026Updated 3 weeks ago
- PDBFixer fixes problems in PDB files☆635Mar 10, 2026Updated last week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,461May 2, 2025Updated 10 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆385Sep 16, 2025Updated 6 months ago
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆26Nov 8, 2024Updated last year
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Feb 25, 2021Updated 5 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆347Mar 6, 2026Updated 2 weeks ago
- AutoDock Vina☆941Feb 25, 2026Updated 3 weeks ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- Ligand Binding Site detection using Deep Learning☆116May 6, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆290Dec 23, 2025Updated 3 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆140Jul 16, 2025Updated 8 months ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Mar 9, 2023Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- A Python Package for Protein Dynamics Analysis☆536Mar 9, 2026Updated 2 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Mar 11, 2026Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 2 weeks ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆205Mar 13, 2026Updated last week
- ☆91Feb 14, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆18Jun 14, 2024Updated last year
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆187Feb 7, 2022Updated 4 years ago
- AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By add…☆113Mar 4, 2026Updated 2 weeks ago
- Open source code for TankBind. Galixir Tenchnologies☆177Nov 1, 2023Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆373Apr 17, 2024Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆342Updated this week
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆518Oct 21, 2025Updated 5 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆737Jun 19, 2024Updated last year