Hoecker-Lab / pocketoptimizerLinks
Binding pocket optimization based on force fields and docking scoring functions
☆33Updated 5 months ago
Alternatives and similar repositories for pocketoptimizer
Users that are interested in pocketoptimizer are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆67Updated this week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- ☆45Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- ☆51Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆70Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆37Updated 2 months ago
- ☆37Updated 4 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 11 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated last month
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆34Updated 2 months ago
- ☆50Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆85Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Implementation for SuperWater☆32Updated 2 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 3 months ago
- ☆19Updated 3 years ago
- Lightweight induced fit docking☆21Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- Code for ApoDock☆20Updated 4 months ago
- Deep generative modeling of protein structural ensembles☆25Updated 5 months ago