De novo drug design with deep interactome learning
☆41Jun 12, 2025Updated 9 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:
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- De novo drug design with deep interactome learning☆19Jun 8, 2025Updated 9 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Jul 6, 2023Updated 2 years ago
- ☆41Jun 3, 2025Updated 9 months ago
- ☆56May 9, 2025Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Jan 29, 2026Updated last month
- ☆20Dec 22, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- ☆12Jan 25, 2026Updated last month
- ☆39Jun 24, 2024Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆75Mar 27, 2025Updated 11 months ago
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆133Jan 13, 2026Updated 2 months ago
- ☆28Feb 27, 2026Updated 3 weeks ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆169Mar 16, 2026Updated last week
- Leveraging protein-language models for virtual screening☆21Jun 5, 2024Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆282Dec 15, 2025Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Bindi…☆11Apr 23, 2022Updated 3 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- VMD plugin to calculate and visualize clusters of conformations for a trajectory☆23Oct 24, 2018Updated 7 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 3 months ago
- ☆53Nov 24, 2022Updated 3 years ago
- ☆17Jul 30, 2024Updated last year
- ☆148Jul 31, 2025Updated 7 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- POLYGON VAE For de novo Polypharmacology☆41Mar 5, 2025Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- ☆20Jul 3, 2024Updated last year