Discngine / fpocket
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 …
☆337Updated 7 months ago
Alternatives and similar repositories for fpocket:
Users that are interested in fpocket are comparing it to the libraries listed below
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆252Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆400Updated this week
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆304Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆245Updated this week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆519Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆291Updated last year
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆268Updated 2 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 4 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆267Updated last year
- PDBFixer fixes problems in PDB files☆534Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆288Updated 11 months ago
- Accurately speed up AutoDock Vina☆147Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆142Updated last month
- Cloud-based molecular simulations for everyone☆429Updated last week
- Protein-ligand structure prediction☆213Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆185Updated last year
- ChatMol☆218Updated last month
- Let LLM run your MDs.☆190Updated last week
- Plausibility checks for generated molecule poses.☆274Updated last week
- Protein hallucination and inpainting with RoseTTAFold☆256Updated 2 years ago
- Application to assign secondary structure to proteins☆192Updated 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…☆194Updated last month
- ChEMBL database structure pipelines☆200Updated 7 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆236Updated 11 months ago
- ☆201Updated 7 months ago
- ☆158Updated 3 years ago
- Python3 translation of AutoDockTools☆114Updated 10 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆138Updated last week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆167Updated 3 weeks ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆328Updated 4 months ago