P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
☆416Apr 3, 2026Updated last month
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…☆464Mar 9, 2026Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆676Oct 30, 2025Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆497Apr 27, 2026Updated last week
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A deep learning framework for molecular docking☆905Feb 26, 2026Updated 2 months ago
- PDBFixer fixes problems in PDB files☆642Mar 10, 2026Updated last month
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆391Sep 16, 2025Updated 7 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,502May 2, 2025Updated last year
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆27Nov 8, 2024Updated last year
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆106Feb 25, 2021Updated 5 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆361Apr 24, 2026Updated last week
- AutoDock Vina☆973Feb 25, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- Ligand Binding Site detection using Deep Learning☆116May 6, 2025Updated 11 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 9 months ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Mar 9, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- A Python Package for Protein Dynamics Analysis☆544Mar 9, 2026Updated last month
- AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By add…☆117Apr 21, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Apr 27, 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…☆222Mar 4, 2026Updated 2 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆244Sep 29, 2025Updated 7 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 2 years ago
- ☆94Feb 14, 2024Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 3 weeks ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆19Jun 14, 2024Updated last year
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago
- 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…☆189Feb 7, 2022Updated 4 years ago
- AutoDock for GPUs and other accelerators☆579Mar 10, 2026Updated last month
- Open source code for TankBind. Galixir Tenchnologies☆181Nov 1, 2023Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆525Mar 22, 2026Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆380Apr 17, 2024Updated 2 years ago