Jnelen / DiffDockHPCLinks
DiffDock implementation that adds support for HPC execution using Slurm and Singularity
☆26Updated 7 months ago
Alternatives and similar repositories for DiffDockHPC
Users that are interested in DiffDockHPC are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Code for ApoDock☆21Updated 9 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆34Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated 3 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆53Updated 8 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last week
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated last month
- Some scripts that I keep using over and over.☆21Updated 6 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆19Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆56Updated this week
- ☆22Updated 9 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- ☆32Updated last year
- ☆53Updated last month
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last month
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated this week
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Updated last year