AngelRuizMoreno / Jupyter_DockLinks
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
☆270Updated last year
Alternatives and similar repositories for Jupyter_Dock
Users that are interested in Jupyter_Dock are comparing it to the libraries listed below
Sorting:
- Interaction Fingerprints for protein-ligand complexes and more☆436Updated last month
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆271Updated last month
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆341Updated 2 weeks ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆372Updated 11 months ago
- Cloud-based molecular simulations for everyone☆442Updated last month
- Interface for AutoDock, molecule parameterization☆269Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆314Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆173Updated 4 months ago
- Let LLM run your MDs.☆224Updated 4 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…☆207Updated 2 weeks ago
- Official repository for the Deep Docking protocol☆120Updated last year
- Official repo of the modular BioExcel version of HADDOCK☆179Updated last week
- Accurately speed up AutoDock Vina☆153Updated last year
- ☆213Updated 11 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆151Updated 5 months ago
- Google Colab Tutorials for IBM3202☆263Updated 9 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆199Updated 10 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆243Updated last week
- PDBFixer fixes problems in PDB files☆571Updated 5 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆262Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆351Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆305Updated last year
- Some useful RDKit functions☆200Updated last month
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆156Updated 5 months ago
- Interactive molecule viewer for 2D structures☆223Updated this week
- VirtualFlow for Virtual Screening☆173Updated 4 months ago
- ChEMBL database structure pipelines☆214Updated 11 months ago
- Machine Learning in Drug Discovery Resources 2024☆228Updated 3 months ago
- Protein-ligand structure prediction☆226Updated 3 weeks ago