fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket …
☆468Mar 9, 2026Updated 2 months ago
Alternatives and similar repositories for fpocket
Users that are interested in fpocket are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆426Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆355Mar 21, 2026Updated 2 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆680Oct 30, 2025Updated 6 months ago
- PDBFixer fixes problems in PDB files☆647Mar 10, 2026Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- 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.
- 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
- binding free energy estimator 2☆140Updated this week
- AutoDock Vina☆986Feb 25, 2026Updated 2 months ago
- A deep learning framework for molecular docking☆915Feb 26, 2026Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆365Apr 24, 2026Updated 3 weeks ago
- Ligand Binding Site detection using Deep Learning☆116May 6, 2025Updated last year
- ☆95Feb 14, 2024Updated 2 years ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆306Dec 8, 2025Updated 5 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆401Nov 16, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,513May 2, 2025Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆100Jul 16, 2025Updated 10 months ago
- Cloud-based molecular simulations for everyone☆488Jan 20, 2026Updated 4 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Plausibility checks for generated molecule poses.☆375Mar 7, 2026Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆210Sep 22, 2023Updated 2 years ago
- ☆59May 9, 2025Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆295May 7, 2026Updated 2 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆58Mar 9, 2023Updated 3 years ago
- A Python Package for Protein Dynamics Analysis☆546Mar 9, 2026Updated 2 months ago
- ☆71Jul 19, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆581Mar 10, 2026Updated 2 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 29, 2024Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 7 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206May 12, 2026Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆58May 1, 2026Updated 3 weeks 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.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last month
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 3 months ago
- C-library for calculating Solvent Accessible Surface Areas☆188May 6, 2026Updated 2 weeks ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago