atzkenneth / dragonfly_genLinks
De novo drug design with deep interactome learning
☆19Updated 3 months ago
Alternatives and similar repositories for dragonfly_gen
Users that are interested in dragonfly_gen are comparing it to the libraries listed below
Sorting:
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated this week
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆51Updated 4 months ago
- ☆46Updated 6 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 9 months ago
- ☆39Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- ☆50Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆54Updated 4 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Deep generative modeling of protein structural ensembles☆25Updated 6 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆66Updated 5 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Recursion's molecular foundation model☆58Updated 3 months ago
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 weeks ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 9 months ago
- Fully automated high-throughput MD pipeline☆70Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year