AngelRuizMoreno / Jupyter_Dock
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.
☆263Updated last year
Alternatives and similar repositories for Jupyter_Dock:
Users that are interested in Jupyter_Dock are comparing it to the libraries listed below
- Interaction Fingerprints for protein-ligand complexes and more☆380Updated last week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆236Updated last week
- Interface for AutoDock, molecule parameterization☆219Updated this week
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆264Updated 3 weeks ago
- Python for chemoinformatics☆109Updated 3 years ago
- PDBFixer fixes problems in PDB files☆509Updated 3 weeks ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆162Updated 2 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆276Updated 11 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆317Updated 4 months ago
- Google Colab Tutorials for IBM3202☆254Updated 2 months ago
- Interactive molecule viewer for 2D structures☆215Updated last year
- Cloud-based molecular simulations for everyone☆409Updated last week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆479Updated last week
- Protein-ligand structure prediction☆208Updated 6 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆278Updated 9 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆135Updated last month
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆317Updated last month
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆149Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- Official repository for the Deep Docking protocol☆108Updated last year
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆144Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆222Updated 8 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆247Updated last week
- Protein hallucination and inpainting with RoseTTAFold☆250Updated last year
- ☆119Updated last year
- Plausibility checks for generated molecule poses.☆245Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated this week
- Accurately speed up AutoDock Vina☆135Updated last year