kjwallace / DiffDock_GPULinks
Dockerized Version of the DiffDock model from MIT
☆13Updated 2 years ago
Alternatives and similar repositories for DiffDock_GPU
Users that are interested in DiffDock_GPU are comparing it to the libraries listed below
Sorting:
- ☆22Updated 7 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆26Updated 2 years ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆36Updated 7 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- ☆27Updated this week
- MEGADOCK on Google Colaboratory☆20Updated 2 years ago
- A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking☆29Updated 5 months ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆20Updated 4 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 3 months ago
- This repository contains code for the paper: "Tertiary motifs as building blocks for the design of protein-binding peptides"☆21Updated last year
- ☆27Updated 4 years ago
- ☆33Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 6 months ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated last year
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆35Updated 2 years ago
- Code for ApoDock☆21Updated 8 months ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- Generate simple pharmacophore models from RDKit☆41Updated 4 months ago
- ☆22Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆13Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- ☆15Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last month
- Extract the PAE & pLDDT value of Alphafold2 from .pkl to .png, .csv & .pdb file.☆22Updated 3 years ago
- Explicit crosslinks in AlphaFold 3☆23Updated 9 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆19Updated 10 months ago