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 10 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☆18Jun 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 4 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
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 7 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆22Apr 3, 2024Updated last year
- The nPYc-Toolbox defines objects for representing, and implements functions to manipulate and display, metabolic profiling datasets.☆25Aug 8, 2025Updated 7 months ago
- ☆20May 25, 2020Updated 5 years ago
- ☆13Jun 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☆20May 31, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This is a official repository for MExD☆18Oct 27, 2025Updated 5 months ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 4 years ago
- ☆17Apr 14, 2024Updated last year
- Ensemble learning with graph neural networks for disease module discovery and classification☆11Nov 5, 2023Updated 2 years ago
- A repository for Prototype Attention-based Multiple Instance Learning.☆14Jun 29, 2024Updated last year
- 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☆12Feb 24, 2022Updated 4 years ago
- Testing of Neural Topic Modeling for Japanese articles☆13Jul 24, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- The demo for "Sawtooth Factorial Topic Embeddings Guided Gamma Belief Network" in ICML 2021☆10Aug 17, 2021Updated 4 years ago
- ☆15Feb 7, 2020Updated 6 years ago
- ☆16Nov 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.☆27Jun 10, 2025Updated 9 months ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 4 months ago
- Lightning Web Standard Developer Guide☆15Apr 8, 2025Updated 11 months ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 9 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated last year
- ☆14Jan 21, 2021Updated 5 years ago
- ☆13May 31, 2023Updated 2 years 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☆24Feb 9, 2022Updated 4 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago