Multi-domain Distribution Learning for De Novo Drug Design
☆168Jan 26, 2026Updated 8 months ago
Alternatives and similar repositories for DrugFlow
Users that are interested in DrugFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated 2 weeks ago
- ☆160Sep 24, 2026Updated 2 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆532Jun 25, 2025Updated last year
- ☆87Feb 17, 2026Updated 7 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆221Apr 26, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 11 months ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆44Jul 20, 2026Updated 2 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆180Jun 25, 2026Updated 3 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆41Jan 26, 2026Updated 8 months ago
- ☆79Nov 7, 2025Updated 11 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆259Mar 22, 2026Updated 6 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆163May 14, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆20Mar 3, 2026Updated 7 months ago
- ☆13Jul 11, 2023Updated 3 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆876Oct 5, 2026Updated last week
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆347Jan 10, 2024Updated 2 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆39Sep 22, 2026Updated 3 weeks ago
- PoseX: A Molecular Docking Benchmark☆85Mar 23, 2026Updated 6 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆71Sep 28, 2026Updated 2 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆465Sep 11, 2026Updated last month
- ☆47Jul 13, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling☆32Jun 3, 2026Updated 4 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months ago
- ☆18Jul 7, 2024Updated 2 years ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆146Sep 7, 2026Updated last month
- ☆18May 16, 2026Updated 4 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆510Mar 9, 2026Updated 7 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- Implementation for SuperWater☆53Jun 2, 2026Updated 4 months ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆278Jul 24, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆888Updated this week
- ☆61May 9, 2025Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆249Sep 1, 2026Updated last month
- Plausibility checks for generated molecule poses.☆411Oct 3, 2026Updated last week
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- IntelliFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.☆232Updated this week
- Structure-based fragment identification in latent space☆31Mar 4, 2026Updated 7 months ago