polizzilab / NISELinks
Neural Iterative Selection-Expansion using LASErMPNN and Boltz-2x
☆25Updated 2 months ago
Alternatives and similar repositories for NISE
Users that are interested in NISE are comparing it to the libraries listed below
Sorting:
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- ☆12Updated 2 years ago
- Code for ApoDock☆20Updated 6 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- ☆48Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing Model☆22Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆41Updated 3 months ago
- Explicit crosslinks in AlphaFold 3☆23Updated 6 months ago
- ☆51Updated 5 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆82Updated this week
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- Deep generative modeling of protein structural ensembles☆28Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 months ago
- Implementation for SuperWater☆34Updated last week
- Modelling protein conformational landscape with Alphafold☆53Updated last month
- A Python framework for the rapid modeling of glycans☆17Updated 8 months ago
- ☆25Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 3 months ago
- ☆41Updated last month
- DyNoPy☆11Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- ☆16Updated 11 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 months ago
- Lightweight induced fit docking☆21Updated 2 years ago