Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz
☆16Jun 14, 2024Updated last year
Alternatives and similar repositories for AHoJ-project
Users that are interested in AHoJ-project are comparing it to the libraries listed below
Sorting:
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 3 weeks ago
- Web application for protein-ligand binding sites analysis and visualization☆20Dec 27, 2025Updated 2 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 2 years ago
- Template-based RNA secondary structure visualization☆27Nov 20, 2024Updated last year
- Aligned Diffusion Schroedinger Bridges (UAI 2023)☆13Sep 18, 2025Updated 5 months ago
- ☆12Apr 4, 2025Updated 11 months ago
- 1D Feature Viewer☆56Feb 10, 2026Updated 3 weeks ago
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 3 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Nov 19, 2024Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ☆17Feb 8, 2024Updated 2 years ago
- Meta learning addresses noisy and under-labeled data in machine learning-guided antibody engineering (https://doi.org/10.1016/j.cels.2023…☆21Aug 8, 2024Updated last year
- Source code of MOLLEO☆53Jul 8, 2025Updated 7 months ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆22Aug 13, 2024Updated last year
- Code for ApoDock☆21Apr 7, 2025Updated 10 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆71Nov 22, 2025Updated 3 months ago
- mmCIF-based extension dictionary for computed structure models☆24Feb 5, 2026Updated 3 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆393Feb 26, 2026Updated last week
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆32Dec 18, 2025Updated 2 months ago
- Explicit crosslinks in AlphaFold 3☆23Mar 17, 2025Updated 11 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated 11 months ago
- Interactive Python notebooks for PDBe API training☆58Feb 11, 2026Updated 3 weeks ago
- ☆55Nov 25, 2025Updated 3 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆34Feb 18, 2026Updated 2 weeks ago
- A benchmark for 3D biomolecular structure prediction models☆69May 11, 2025Updated 9 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Apr 25, 2025Updated 10 months ago
- ☆35Jul 10, 2025Updated 7 months ago
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆26Nov 8, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Apr 26, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Nov 28, 2024Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Jan 6, 2026Updated last month
- ☆26Nov 17, 2025Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆442Sep 9, 2024Updated last year