Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.
☆62Mar 30, 2026Updated 3 months ago
Alternatives and similar repositories for LigUnity
Users that are interested in LigUnity 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☆254Sep 29, 2025Updated 9 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆83Jul 1, 2026Updated 2 weeks ago
- ☆59Jan 19, 2026Updated 6 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆238Jan 26, 2026Updated 5 months ago
- PoseX: A Molecular Docking Benchmark☆82Mar 23, 2026Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆18May 16, 2026Updated 2 months ago
- ☆47Jul 13, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32May 18, 2026Updated 2 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆24Oct 21, 2025Updated 9 months ago
- ☆26May 16, 2026Updated 2 months ago
- Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding☆18Jul 7, 2026Updated 2 weeks ago
- ☆42Mar 26, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆238Mar 22, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ICLR 2026 AI-aided Drug Discovery Paper Selection☆17Jan 30, 2026Updated 5 months ago
- ☆85Jan 8, 2024Updated 2 years ago
- ☆24Aug 18, 2025Updated 11 months ago
- ☆66Nov 28, 2023Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆15Aug 8, 2025Updated 11 months ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 4 months ago
- ☆36Jun 10, 2025Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆141Apr 9, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆51Nov 29, 2025Updated 7 months ago
- ☆10Jul 30, 2024Updated last year
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆51Jun 23, 2026Updated 3 weeks ago
- Implementation of “Bridging 3D Molecular Structures and Artificial Intelligence by a Conformation Description Language”☆31Jun 12, 2026Updated last month
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 10 months ago
- Official implementation for BioKinema☆21Jun 26, 2026Updated 3 weeks ago
- ☆137Jul 14, 2026Updated last week
- ☆14Mar 31, 2026Updated 3 months ago
- ☆14Oct 23, 2024Updated last year
- 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.
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆91Oct 6, 2025Updated 9 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆63Mar 30, 2026Updated 3 months ago
- ☆18Feb 2, 2026Updated 5 months ago
- ☆26Jun 2, 2026Updated last month
- Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"☆84Jun 6, 2026Updated last month
- Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆29Jul 6, 2026Updated 2 weeks ago