Jnelen / DiffDockHPC
DiffDock implementation that adds support for HPC execution using Slurm and Singularity
☆25Updated 5 months ago
Alternatives and similar repositories for DiffDockHPC:
Users that are interested in DiffDockHPC are comparing it to the libraries listed below
- Scores for Hydrophobicity and Charges based on SASAs☆30Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆19Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated 5 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 6 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 weeks ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆25Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆45Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆26Updated last year
- ☆31Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Code for ApoDock☆19Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆31Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆14Updated last year
- ☆23Updated 4 months ago
- Open-source online virtual screening tools for large databases☆18Updated 8 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Fully automated high-throughput MD pipeline☆56Updated 3 weeks ago
- PyDock Tutorial☆30Updated 6 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆40Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆17Updated 7 months ago
- Cloud-based Drug Binding Structure Prediction☆35Updated this week