atzkenneth / dragonfly_genLinks
De novo drug design with deep interactome learning
☆19Updated 2 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:
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆38Updated 2 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- ☆50Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- ☆47Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 4 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Fragment-based Molecular Expansion☆20Updated last year
- ☆37Updated 5 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 8 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆57Updated 3 weeks ago
- ☆46Updated 5 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆66Updated 5 months ago
- Deep generative modeling of protein structural ensembles☆25Updated 5 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆70Updated 3 weeks ago
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 2 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- ☆35Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆48Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- A benchmark for 3D biomolecular structure prediction models☆64Updated 3 months ago
- ☆17Updated 4 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆16Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- Ligand-Protein Interaction Mapping☆60Updated 3 months ago