SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction
☆17Feb 17, 2025Updated last year
Alternatives and similar repositories for SIU
Users that are interested in SIU are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training☆22Mar 30, 2024Updated 2 years ago
- ☆19Jun 14, 2025Updated last year
- ICLR 2025: We propose Atomas, a hierarchical molecular representation learning framework that jointly learns representations from SMILES …☆20Feb 24, 2025Updated last year
- ☆16Nov 4, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- [Nature Communications] The implementation for the paper "An equivariant pretrained transformer for unified 3D molecular representation l…☆18Jun 25, 2026Updated 2 months ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 4 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆86Mar 18, 2026Updated 5 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- ☆12Jul 31, 2020Updated 6 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- TPepPro: a deep learning model for predicting peptide-protein interactions☆15Jun 25, 2024Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆248Jan 26, 2026Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆117Apr 17, 2023Updated 3 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆34Aug 2, 2026Updated last month
- PoseX: A Molecular Docking Benchmark☆85Mar 23, 2026Updated 5 months ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆38Aug 14, 2026Updated 3 weeks ago
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated 2 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Ligand-binding site classification with deep graph neural networks.☆10Sep 24, 2023Updated 2 years 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.
- ☆60Dec 15, 2025Updated 8 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆21Jan 2, 2026Updated 8 months ago
- https://grasp.ufv.br/☆17Jul 6, 2023Updated 3 years ago
- ☆40Feb 5, 2024Updated 2 years ago
- ☆34Jul 7, 2026Updated 2 months ago
- Refined and extended version of ChemTS☆124Jul 30, 2026Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆30Oct 16, 2023Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Mol-Opt: a toolbox for molecular design☆23Apr 15, 2024Updated 2 years ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆57Updated this week
- Scripts to benchmark and train foldseek☆41Jun 17, 2026Updated 2 months ago
- A geometric deep learning method for refining and assessing protein complex structures.☆16Oct 22, 2022Updated 3 years ago
- ☆100Oct 15, 2024Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago