☆28Oct 15, 2024Updated last year
Alternatives and similar repositories for EquiPocket
Users that are interested in EquiPocket are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆47Oct 17, 2025Updated 9 months ago
- Identifying Protein-DNA binding sites based on multi-view graph embedding fusion☆12Sep 20, 2024Updated last year
- Prediction of ligand binding site☆15Feb 3, 2026Updated 5 months ago
- ☆43Jul 7, 2024Updated 2 years ago
- [ICML 2024] Official implementation of FastEGNN: Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes …☆32Jun 25, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Protein function prediction using protein structures and deep graph neural networks.☆22Jan 24, 2025Updated last year
- A Deep Learning Framework for Allosteric Site Prediction☆17May 21, 2025Updated last year
- ☆15Jun 4, 2024Updated 2 years ago
- ☆25Jan 30, 2025Updated last year
- ☆16Mar 27, 2024Updated 2 years ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆224Apr 15, 2025Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆39Jul 16, 2024Updated 2 years 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.
- ☆31Sep 8, 2024Updated last year
- ☆74Feb 13, 2026Updated 5 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆254Sep 29, 2025Updated 9 months ago
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated 3 months ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆19Aug 8, 2023Updated 2 years ago
- ☆13May 24, 2026Updated last month
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆91Dec 4, 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.
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- Software for the prediction of FRET data from conformational ensembles.☆24Dec 19, 2024Updated last year
- Protein Structure Archiver☆15Sep 10, 2025Updated 10 months ago
- Code for the paper "OneProt: Towards Multi-Modal Protein Foundation Models"☆24Jun 30, 2026Updated 3 weeks ago
- AlphaFind: Discover structure similarity across the entire known proteome☆27Apr 14, 2026Updated 3 months ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 7 years ago
- ☆15Jun 3, 2025Updated last year
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆16Mar 14, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Triplet Graph Transformer☆54Sep 17, 2025Updated 10 months ago
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆36Feb 9, 2026Updated 5 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆74Nov 22, 2025Updated 7 months ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆22Jun 3, 2024Updated 2 years ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆49Nov 20, 2025Updated 8 months ago
- MAGPIE☆17May 5, 2024Updated 2 years ago