Hoecker-Lab / pocketoptimizerLinks
Binding pocket optimization based on force fields and docking scoring functions
☆34Updated 5 months ago
Alternatives and similar repositories for pocketoptimizer
Users that are interested in pocketoptimizer are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆51Updated 4 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆74Updated 2 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated last month
- ☆46Updated 5 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 8 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- Code for ApoDock☆20Updated 5 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Deep generative modeling of protein structural ensembles☆25Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 4 months ago
- ☆39Updated 5 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆15Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last week