Jnelen / DiffDockHPCLinks
DiffDock implementation that adds support for HPC execution using Slurm and Singularity
☆26Updated 4 months ago
Alternatives and similar repositories for DiffDockHPC
Users that are interested in DiffDockHPC are comparing it to the libraries listed below
Sorting:
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Code for ApoDock☆20Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 10 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 3 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- ☆15Updated last week
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated 3 weeks ago
- Modelling protein conformational landscape with Alphafold☆53Updated last month
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆27Updated 2 weeks ago
- ☆51Updated 4 months ago
- Fully automated high-throughput MD pipeline☆76Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆22Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 3 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago