isakvals / AEV-PLIGLinks
☆17Updated 4 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☆69Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- ☆50Updated 3 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆22Updated 6 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- ☆46Updated 5 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 2 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆57Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Open-source online virtual screening tools for large databases☆29Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- ☆37Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆38Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- Code for ApoDock☆20Updated 4 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago