☆84Jan 8, 2024Updated 2 years ago
Alternatives and similar repositories for EquiScore
Users that are interested in EquiScore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆247Sep 29, 2025Updated 7 months ago
- ☆140Aug 8, 2024Updated last year
- ☆42Jan 1, 2024Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆59Mar 30, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆190Feb 7, 2022Updated 4 years ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- ☆116Apr 17, 2023Updated 3 years ago
- ☆52Aug 7, 2023Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆132Apr 9, 2026Updated last month
- Uni-Dock: a GPU-accelerated molecular docking program☆295May 7, 2026Updated 2 weeks ago
- ☆79Apr 7, 2026Updated last month
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 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.
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 2 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆57Dec 27, 2023Updated 2 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆166Oct 1, 2024Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 10 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 9 months ago
- PIGNet source code☆56Feb 13, 2022Updated 4 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.
- ☆123Jul 18, 2025Updated 10 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Apr 11, 2025Updated last year
- ☆68Jul 13, 2025Updated 10 months ago
- ☆22May 24, 2024Updated last year
- my own studied materials and scripts☆64Jan 20, 2026Updated 4 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆56Mar 30, 2026Updated last month
- ☆56Dec 15, 2025Updated 5 months ago
- ☆29Oct 7, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- 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.
- PoseX: A Molecular Docking Benchmark☆79Mar 23, 2026Updated last month
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆31Feb 24, 2025Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆10Jun 24, 2023Updated 2 years ago
- ☆15Jun 7, 2022Updated 3 years ago
- ☆17Nov 19, 2023Updated 2 years ago