De novo drug design with deep interactome learning
☆42Mar 20, 2026Updated 5 months ago
Alternatives and similar repositories for dragonfly_gen
Users that are interested in dragonfly_gen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 3 years ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 5 months ago
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆16Jun 4, 2025Updated last year
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Jul 6, 2023Updated 3 years ago
- ☆42Jun 3, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆60May 9, 2025Updated last year
- ☆21Dec 22, 2024Updated last year
- ☆13Jul 5, 2024Updated 2 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆22Sep 26, 2025Updated 11 months ago
- ☆13Jan 25, 2026Updated 7 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆78Mar 27, 2025Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆147Jan 13, 2026Updated 7 months ago
- Leveraging protein-language models for virtual screening☆25Jun 5, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆33Feb 27, 2026Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 8 months ago
- ☆27Jun 29, 2025Updated last year
- DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Bindi…☆11Apr 23, 2022Updated 4 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆307Jul 20, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- VMD plugin to calculate and visualize clusters of conformations for a trajectory☆24Oct 24, 2018Updated 7 years ago
- ☆56Nov 24, 2022Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- ☆17Jul 30, 2024Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆95Mar 31, 2026Updated 4 months ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆159Jul 31, 2025Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆407Nov 16, 2023Updated 2 years ago
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- ☆41Jun 24, 2024Updated 2 years ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated 11 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago