polizzilab / NISELinks
Neural Iterative Selection-Expansion using LASErMPNN and Boltz-2x
☆24Updated last month
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
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing Model☆19Updated last month
- Code for ApoDock☆20Updated 5 months ago
- Deep generative modeling of protein structural ensembles☆25Updated 6 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 3 months ago
- ☆12Updated 2 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆38Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆37Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- Explicit crosslinks in AlphaFold 3☆22Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆52Updated 3 weeks ago
- ☆23Updated 7 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- ☆24Updated 4 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆21Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- A Python framework for the rapid modeling of glycans☆15Updated 7 months ago
- ☆46Updated 5 months ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Structure prediction and design of proteins with noncanonical amino acids☆99Updated this week
- Implementation for SuperWater☆33Updated 3 months ago
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- ☆14Updated 3 months ago