guyuehuo / opendockLinks
☆50Updated 8 months ago
Alternatives and similar repositories for opendock
Users that are interested in opendock are comparing it to the libraries listed below
Sorting:
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆75Updated last year
- Repo contains source code of the SurfaceID paper☆24Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 2 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 4 months ago
- Fully automated high-throughput MD pipeline☆69Updated this week
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆70Updated 3 weeks ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- A Unified Approach to Protein Engineering☆42Updated last year
- Efficient manipulation of protein structures in Python☆56Updated 9 months ago
- Molecular Dynamics for Experimentalists☆62Updated 2 weeks ago
- Modelling of Large Protein Complexes☆37Updated 3 weeks ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated 3 weeks ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 8 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- A command-line interface and Python library for generating AlphaFold3 input files.☆35Updated 2 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- ☆70Updated 5 months ago
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 4 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- ☆39Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- A benchmark for 3D biomolecular structure prediction models☆64Updated 3 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago