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
Sorting:
- This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training☆22Mar 30, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- ☆113Apr 17, 2023Updated 2 years ago
- A package for calling DEL selections and running data analysis on the results☆14Feb 27, 2026Updated last week
- ☆12Jul 31, 2020Updated 5 years ago
- Ligand-binding site classification with deep graph neural networks.☆10Sep 24, 2023Updated 2 years ago
- https://grasp.ufv.br/☆15Jul 6, 2023Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- ☆15Jun 26, 2018Updated 7 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆28Apr 2, 2025Updated 11 months ago
- Prediction of Protein-Small molecule binding affinities☆21Oct 1, 2025Updated 5 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- A geometric deep learning method for refining and assessing protein complex structures.☆16Oct 22, 2022Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- ☆14Jan 11, 2022Updated 4 years ago
- ☆15Nov 4, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆29Aug 2, 2025Updated 7 months 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
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Jun 6, 2024Updated last year
- ☆17Jun 14, 2025Updated 8 months ago
- ☆17Sep 14, 2022Updated 3 years ago
- A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.☆17Oct 8, 2021Updated 4 years ago
- Scripts to benchmark and train foldseek☆41May 22, 2024Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆39May 3, 2024Updated last year
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆16Oct 10, 2023Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated this week
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated last month
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- ☆56Dec 15, 2025Updated 2 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆189Jan 26, 2026Updated last month
- ☆19Nov 13, 2021Updated 4 years ago