pablo-arantes / ermsfkitLinks
☆45Updated last month
Alternatives and similar repositories for ermsfkit
Users that are interested in ermsfkit are comparing it to the libraries listed below
Sorting:
- ☆43Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- ☆64Updated 2 months ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing Model☆25Updated 3 weeks ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 3 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆123Updated last month
- ProtFlow Implementation of the RiffDiff pipeline to design enzymes from theozymes.☆66Updated last month
- Modelling protein conformational landscape with Alphafold☆54Updated 4 months ago
- Fast protein backbone flexibility prediction model☆22Updated this week
- ☆56Updated 9 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆67Updated last month
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆29Updated 3 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 9 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆74Updated last month
- ☆54Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆46Updated 2 months ago
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆19Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- ☆37Updated 2 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆64Updated last year
- ☆43Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆65Updated 2 months ago
- A Python framework for the rapid modeling of glycans☆18Updated 2 months ago
- ☆36Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago