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 …
☆396Updated last year
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.☆278Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆355Updated 3 weeks ago
- Interface for AutoDock, molecule parameterization☆304Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆446Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆596Updated last week
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆331Updated 2 months ago
- PDBFixer fixes problems in PDB files☆594Updated last month
- Cloud-based molecular simulations for everyone☆452Updated 3 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆273Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆321Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆267Updated last year
- Application to assign secondary structure to proteins☆222Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆308Updated 2 weeks ago
- Let LLM run your MDs.☆228Updated last month
- Official repo of the modular BioExcel version of HADDOCK☆198Updated this week
- Uni-Dock: a GPU-accelerated molecular docking program☆253Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 2 weeks ago
- Protein-ligand structure prediction☆229Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆228Updated last month
- ☆218Updated last year
- Accurately speed up AutoDock Vina☆155Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆254Updated 4 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆156Updated 7 months ago
- ChatMol☆236Updated 7 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…☆211Updated 2 weeks ago
- Protein hallucination and inpainting with RoseTTAFold☆270Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- Collected scripts for Pymol☆494Updated 2 months 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…☆186Updated 3 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆360Updated last month