DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity prediction.
☆24Oct 21, 2025Updated 8 months ago
Alternatives and similar repositories for dualbind
Users that are interested in dualbind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆32Jul 9, 2026Updated last week
- KERMT is a pretrained graph neural network model for molecular property prediction.☆88Updated this week
- ☆18Feb 2, 2026Updated 5 months ago
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆106Updated this week
- ☆36Jun 10, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 weeks ago
- ESM-driven Pocket Cross Similarity☆17Aug 11, 2025Updated 11 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated 3 months ago
- A family of codon-resolution language models trained on 130 million protein-coding sequences from over 20,000 species.☆86Nov 1, 2025Updated 8 months ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆15Jun 30, 2026Updated 2 weeks ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆16Jan 8, 2026Updated 6 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆62Mar 30, 2026Updated 3 months ago
- ☆15Feb 28, 2023Updated 3 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆43Jul 17, 2025Updated last year
- 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.
- ☆33Aug 27, 2025Updated 10 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- ☆17Sep 26, 2025Updated 9 months ago
- ☆29Feb 27, 2026Updated 4 months ago
- ☆23Oct 2, 2024Updated last year
- ☆15Jan 31, 2026Updated 5 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆83Jul 1, 2026Updated 2 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 2 months ago
- ☆16Jun 11, 2021Updated 5 years ago
- 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.
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆265Jul 9, 2026Updated last week
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆37May 12, 2026Updated 2 months ago
- UBio-MolFM is a foundation model suite for molecular modeling, developed by the UBio-MolFM team.☆33Apr 13, 2026Updated 3 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Jul 8, 2026Updated last week
- RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Ka…☆90Jun 5, 2026Updated last month
- Megalodon☆23Jul 22, 2025Updated 11 months ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆25Mar 2, 2024Updated 2 years ago
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated 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.
- Repository containing pipelines developed for the SNAC-DB (Structural NANOBODY® VHH and Antibody Complex Database). SNAC-DB is ML-ready c…☆32Jun 8, 2026Updated last month
- Official implementation for our paper: Repurposing AlphaFold3-like Protein Folding Models for Antibody Sequence and Structure Co-design☆47Jan 8, 2026Updated 6 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated 3 weeks ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆22Mar 13, 2026Updated 4 months ago
- ☆23Dec 11, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago