isakvals / AEV-PLIGLinks
☆17Updated 6 months ago
Alternatives and similar repositories for AEV-PLIG
Users that are interested in AEV-PLIG are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆81Updated 2 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- ☆51Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 weeks ago
- ☆40Updated 7 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated 2 weeks ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆51Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated last week
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 4 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- Open-source online virtual screening tools for large databases☆32Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- ☆18Updated 3 years ago
- ☆25Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated last week
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆37Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago