kjwallace / DiffDock_GPU
Dockerized Version of the DiffDock model from MIT
☆12Updated last year
Related projects ⓘ
Alternatives and complementary repositories for DiffDock_GPU
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Updated last year
- ☆21Updated 3 years ago
- MEGADOCK on Google Colaboratory☆14Updated last year
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆18Updated 2 weeks ago
- Official Implementation of CompassDock☆14Updated last month
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆25Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆11Updated 5 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 3 months ago
- ☆31Updated last month
- ☆20Updated last year
- ☆24Updated 3 months ago
- Active Learning-Assisted Directed Evolution for Protein Engineering☆25Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- CArbohydrate-Protein Site IdentiFier☆10Updated last year
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆15Updated 2 weeks ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- PyDock Tutorial☆30Updated 6 years ago
- Some scripts that I keep using over and over.☆18Updated 8 months ago
- Foldy: a web-based platform for interactive protein structure analysis☆21Updated 7 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆23Updated last month
- Code for deep learning guided design of dynamic proteins☆17Updated 4 months ago
- ☆22Updated last week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆23Updated 9 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking☆24Updated 7 months ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆38Updated last year