zhiqiangzhongddu / KDD2023_KaGML_DrugDiscovery_TutorialView external linksLinks
Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability
☆23Aug 8, 2023Updated 2 years ago
Alternatives and similar repositories for KDD2023_KaGML_DrugDiscovery_Tutorial
Users that are interested in KDD2023_KaGML_DrugDiscovery_Tutorial are comparing it to the libraries listed below
Sorting:
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- ChatGPDB Service☆12Mar 30, 2023Updated 2 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Nov 27, 2023Updated 2 years ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- ☆29Sep 24, 2025Updated 4 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- ☆18Mar 14, 2021Updated 4 years ago
- Transformer-based molecular generative model for antiviral drug design☆16Nov 20, 2024Updated last year
- A convinent tool to visualize AlphaFold 3 prediction results with PyMOL and matplotlib☆19May 20, 2024Updated last year
- ☆16Jul 27, 2021Updated 4 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆20Aug 13, 2024Updated last year
- A 3D-equivariant neural network for protein structure accuracy estimation☆20Feb 24, 2023Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Feb 14, 2019Updated 7 years ago
- ☆25Dec 6, 2025Updated 2 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21May 19, 2022Updated 3 years ago
- Dataset and package for working with protein-protein interactions in 3D☆104Apr 28, 2025Updated 9 months ago
- Identifying peptide-receptor interactions using AlphaFold-Multimer☆27Sep 12, 2023Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- Analyzing thin-layer chromatography (TLC) chromatograms☆17May 6, 2024Updated last year
- ☆29Jul 13, 2023Updated 2 years ago
- Everything to do with the Mur Ligase Project☆29Mar 10, 2025Updated 11 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- An unofficial re-implementation of AntiBERTy, an antibody-specific protein language model, in PyTorch.☆26Mar 21, 2024Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆72Apr 26, 2024Updated last year
- ☆28Dec 13, 2023Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 3 months ago
- python library for dimensionality reduction☆32Oct 28, 2025Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Documentation and tutorials on using GCP for biomedical research☆33May 2, 2025Updated 9 months ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Jan 28, 2024Updated 2 years ago
- ☆10May 22, 2024Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- Repository for the wireshark plugin development project of the AMOS 16 course☆10Jan 6, 2017Updated 9 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago