Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD 2021)
☆39Dec 28, 2021Updated 4 years ago
Alternatives and similar repositories for SIGN
Users that are interested in SIGN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- This is the code for our paper Ligand Binding Prediction using Protein Structure Graphs and Residual Graph Attention Networks☆11Apr 29, 2022Updated 4 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆93Jul 11, 2023Updated 2 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆105Oct 6, 2020Updated 5 years ago
- ☆12Aug 30, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆24Mar 2, 2024Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- ☆18Jan 19, 2026Updated 4 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- BAPA preprocessing scripts and model☆25Jul 22, 2021Updated 4 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- ☆70Jul 13, 2025Updated 11 months ago
- 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.
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 4 years ago
- ☆25Aug 12, 2025Updated 10 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆77Jan 21, 2024Updated 2 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- ☆53Aug 7, 2023Updated 2 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆29Jul 7, 2023Updated 2 years ago
- The code of “Prototypical Graph Contrastive Learning”. [TNNLS 2022]☆24Aug 21, 2022Updated 3 years ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆301Apr 13, 2021Updated 5 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.
- PIGNet source code☆57Feb 13, 2022Updated 4 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 3 years ago
- Apply fine-tuning and transfer learning for regression to ChemBERTa, a BERT-like model applied to chemical SMILES data.☆19Jan 12, 2024Updated 2 years ago
- ☆26Apr 2, 2024Updated 2 years ago
- ☆39Jun 10, 2023Updated 3 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- 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.
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆15Nov 27, 2023Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆545Feb 19, 2025Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆324Nov 15, 2025Updated 6 months ago
- Graph Network for protein-protein interface☆122Mar 22, 2024Updated 2 years ago
- ☆33Mar 19, 2023Updated 3 years ago
- Install using NLTK downloader: nltk.download()☆17Aug 25, 2020Updated 5 years ago