Research repository for diffusion based structure based drug design
☆31Mar 12, 2025Updated last year
Alternatives and similar repositories for e3moldiffusion
Users that are interested in e3moldiffusion are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Feb 20, 2025Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆79Nov 7, 2025Updated 11 months ago
- 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.
- ☆22Oct 3, 2026Updated last week
- A unified tree search framework for molecular generation.☆24Updated this week
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- ☆47Jul 13, 2025Updated last year
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆16Jun 4, 2025Updated last year
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆17Mar 20, 2023Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆44Sep 17, 2026Updated 3 weeks ago
- ☆54Mar 24, 2025Updated last year
- ESM-driven Pocket Cross Similarity☆18Aug 11, 2025Updated last year
- ☆26Mar 11, 2022Updated 4 years ago
- ☆20Feb 27, 2026Updated 7 months ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated 2 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 3 months ago
- A graph-based workflow manager for computational chemistry pipelines☆86Feb 18, 2026Updated 7 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆97Jul 23, 2024Updated 2 years ago
- 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.
- ☆33Apr 16, 2026Updated 5 months ago
- ☆41Jun 24, 2024Updated 2 years ago
- ☆88Feb 17, 2026Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- ☆41Jun 17, 2026Updated 3 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated 2 weeks ago
- ☆23Oct 2, 2024Updated 2 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- ☆25Jul 20, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆11Jun 16, 2024Updated 2 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆168Jan 26, 2026Updated 8 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Sep 1, 2026Updated last month
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆146Sep 7, 2026Updated last month
- ☆40Feb 20, 2026Updated 7 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆71Updated this week
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆132Updated this week