Discngine / fpocketLinks
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 …
☆367Updated 10 months ago
Alternatives and similar repositories for fpocket
Users that are interested in fpocket are comparing it to the libraries listed below
Sorting:
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆269Updated 3 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆332Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆434Updated last week
- Interface for AutoDock, molecule parameterization☆262Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆314Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆564Updated last month
- PDBFixer fixes problems in PDB files☆563Updated 4 months ago
- Cloud-based molecular simulations for everyone☆440Updated 2 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆269Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆303Updated last year
- Plausibility checks for generated molecule poses.☆307Updated 3 weeks ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆309Updated 6 months ago
- Application to assign secondary structure to proteins☆204Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆260Updated last year
- Let LLM run your MDs.☆219Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆206Updated last month
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆150Updated 5 months ago
- Protein-ligand structure prediction☆222Updated this week
- Accurately speed up AutoDock Vina☆153Updated last year
- ChatMol☆232Updated 4 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 3 months ago
- Official repo of the modular BioExcel version of HADDOCK☆172Updated this week
- Uni-Dock: a GPU-accelerated molecular docking program☆240Updated 3 weeks ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆346Updated last month
- Collected scripts for Pymol☆488Updated 3 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆313Updated this week
- ☆212Updated 10 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆238Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆534Updated last week