Jnelen / DiffDockHPCLinks
DiffDock implementation that adds support for HPC execution using Slurm and Singularity
☆26Updated 5 months ago
Alternatives and similar repositories for DiffDockHPC
Users that are interested in DiffDockHPC are comparing it to the libraries listed below
Sorting:
- Binding pocket optimization based on force fields and docking scoring functions☆36Updated 7 months ago
- Code for ApoDock☆21Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Cloud-based Drug Binding Structure Prediction☆42Updated last week
- ☆52Updated 6 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆29Updated 2 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated last week
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 2 weeks ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆39Updated 5 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆33Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆31Updated 11 months ago
- Code for peptide ligand design with machine learning models.☆28Updated 11 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated last month
- ☆17Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 3 weeks ago
- ☆53Updated 7 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆43Updated this week
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆43Updated 2 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆81Updated last week
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year