☆86Jan 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☆259Sep 29, 2025Updated last year
- ☆147Aug 8, 2024Updated 2 years ago
- ☆119Apr 17, 2023Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆310Dec 23, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years 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…☆194Feb 7, 2022Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- ☆43Jan 1, 2024Updated 2 years ago
- Protein-ligand structure prediction☆242Jul 31, 2025Updated last year
- ☆52Aug 7, 2023Updated 3 years ago
- ☆13Jun 7, 2024Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆147Apr 9, 2026Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆108Jul 30, 2024Updated 2 years ago
- ☆81Apr 7, 2026Updated 6 months ago
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 8 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆315Jul 20, 2026Updated 3 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆22Jan 4, 2025Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆65Mar 30, 2026Updated 6 months ago
- ☆131Jul 18, 2025Updated last year
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 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.
- Fast and accurate molecular docking with an AI pose scoring function☆42Oct 14, 2026Updated 2 weeks ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Jul 6, 2026Updated 3 months ago
- PIGNet source code☆58Feb 13, 2022Updated 4 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆145Jul 16, 2025Updated last year
- A deep learning framework for deubiquitnase-substrate interaction identification☆13Jul 31, 2025Updated last year
- ☆29Oct 7, 2024Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,589May 2, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆14Mar 22, 2026Updated 7 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆337Oct 6, 2025Updated last year
- ☆68Sep 18, 2026Updated last month
- ☆16Sep 27, 2024Updated 2 years ago
- ☆10Oct 24, 2024Updated 2 years ago
- ☆46May 22, 2024Updated 2 years ago