The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules".
☆15May 21, 2025Updated 11 months ago
Alternatives and similar repositories for BBB-Penetration-Prediction
Users that are interested in BBB-Penetration-Prediction 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 multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 3 years ago
- Finding the causality in biological pathways☆14Jul 12, 2023Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 5 months ago
- This is php backdoor hack to access directory, access to mysql, access to execute shell command☆25Oct 23, 2015Updated 10 years ago
- ☆23Oct 6, 2022Updated 3 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.
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 9 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆23Apr 3, 2024Updated 2 years ago
- The nPYc-Toolbox defines objects for representing, and implements functions to manipulate and display, metabolic profiling datasets.☆25Aug 8, 2025Updated 9 months ago
- ☆20May 25, 2020Updated 5 years ago
- ☆14Jun 14, 2022Updated 3 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 2 years ago
- ☆59Jul 16, 2021Updated 4 years ago
- ☆11Nov 11, 2023Updated 2 years ago
- Geotechnical Cone Penetration Testing Data Visualisation☆22May 31, 2019Updated 6 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.
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- ☆17Apr 14, 2024Updated 2 years ago
- Ensemble learning with graph neural networks for disease module discovery and classification☆11Nov 5, 2023Updated 2 years ago
- Example code and data samples for "An experimentally validated approach to automated biological evidence generation in drug discovery usi…☆12Jan 25, 2024Updated 2 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- This is a official repository for MExD☆20Oct 27, 2025Updated 6 months ago
- The demo for "Sawtooth Factorial Topic Embeddings Guided Gamma Belief Network" in ICML 2021☆10Aug 17, 2021Updated 4 years ago
- Testing of Neural Topic Modeling for Japanese articles☆13Jul 24, 2019Updated 6 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A repository for Prototype Attention-based Multiple Instance Learning.☆15Jun 29, 2024Updated last year
- ☆15Feb 7, 2020Updated 6 years ago
- ☆17Nov 19, 2023Updated 2 years ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32May 16, 2024Updated last year
- ☆12Mar 20, 2024Updated 2 years ago
- Official PyTorch implementation for the paper "Interpretable Image Classification via Non-parametric Part Prototype Learning" CVPR 2025.☆29Jun 10, 2025Updated 10 months ago
- Lightning Web Standard Developer Guide☆15Apr 8, 2025Updated last year
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 10 months ago
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated 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.
- ☆14Jan 21, 2021Updated 5 years ago
- ☆13May 31, 2023Updated 2 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 5 months ago
- GNNExplainer implementation using DGL☆31Mar 10, 2021Updated 5 years ago
- ☆15Aug 24, 2022Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago