HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
☆62Dec 9, 2024Updated last year
Alternatives and similar repositories for HAC-Net
Users that are interested in HAC-Net are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆12Jul 31, 2020Updated 6 years ago
- ☆27Aug 12, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- ☆23Oct 2, 2024Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆17Dec 14, 2023Updated 2 years ago
- ☆29May 5, 2025Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆34Mar 19, 2023Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆175May 22, 2026Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- 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.
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last month
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆77Jan 21, 2024Updated 2 years ago
- Implementation of MapDiff: "Mask-prior-guided denoising diffusion improves inverse protein folding" in PyTorch☆49Jul 11, 2025Updated last year
- ☆54Jan 17, 2026Updated 6 months ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆44Feb 15, 2022Updated 4 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 10 months ago
- MC-QCNN: Multi-Channel Quantum Convolutional Neural Network☆19Oct 13, 2023Updated 2 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆10Aug 20, 2023Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 3 years ago
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- Transfer learning for Mutation Effect Prediction☆17Feb 13, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆86Jan 8, 2024Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆93Jul 11, 2023Updated 3 years ago
- ☆144Aug 8, 2024Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆249May 15, 2026Updated 2 months ago
- ☆81Apr 7, 2026Updated 4 months ago