YangLing0818/IRDiff
[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
This tool helps computational chemists and drug discovery researchers design new drug candidates by generating 3D molecular structures that fit precisely with specific protein targets. You provide a protein structure, and it outputs potential new molecule designs that are optimized to interact effectively with that protein. It's used by scientists working to develop novel therapeutics.
No commits in the last 6 months.
Use this if you need to generate new, diverse 3D molecular structures that are specifically designed to bind to a particular protein target, speeding up early-stage drug discovery.
Not ideal if you are looking for a tool for general-purpose molecule generation without a specific protein target, or if you need to simulate molecular dynamics or predict binding affinities directly.
Stars
34
Forks
4
Language
Python
License
MIT
Category
Last pushed
Sep 06, 2024
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/diffusion/YangLing0818/IRDiff"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
caio-freitas/GraphARM
An implementation of the Autoregressive Diffusion Model for Graph Generation from [Kong et al. 2023]
microsoft/foldingdiff
Diffusion models of protein structure; trigonometry and attention are all you need!
Membrizard/ml_conformer_generator
Shape-constrained molecule generation via Equivariant Diffusion and GCN