tommyhuangthu / FASPR
an ultra-fast and accurate program for deterministic protein sidechain packing
☆28Updated this week
Related projects ⓘ
Alternatives and complementary repositories for FASPR
- ☆62Updated 4 months ago
- DLPacker☆28Updated 2 months ago
- Convert coarse-grained protein structure to all-atom model☆35Updated 5 months ago
- ☆31Updated 7 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆25Updated 2 years ago
- Generate intrinsically disordered peptide conformations via machine learning☆16Updated 5 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆52Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆73Updated last year
- ☆77Updated 8 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆27Updated 7 months ago
- Adding hydrogens to molecular models☆37Updated 3 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆20Updated last year
- Trusted force field files for gromacs☆40Updated 3 weeks ago
- Kinase-focused fragment library☆64Updated last week
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆38Updated last year
- BioLiP2 database curation and web interface☆22Updated 11 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆46Updated 3 weeks ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆36Updated last year
- RF-Score-VS binary☆30Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 8 months ago
- ☆30Updated 7 months ago
- ☆30Updated last year