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 last year
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 4 years ago
- Finding the causality in biological pathways☆14Jul 12, 2023Updated 3 years ago
- BrainPepPass: A framework based on supervised dimensionality reduction for predicting blood-brain barrier-penetrating peptides.☆12Jun 5, 2023Updated 3 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- ☆17Nov 19, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆11May 5, 2025Updated last year
- MassKG is a knowledge-based computational tool for annotating mass spectra of natural products and discovering novel structures from crud…☆12Mar 8, 2025Updated last year
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆82Sep 10, 2025Updated last year
- [Nature Communications] Formula IDentification from tandem mass spectra by Deep LEarning☆16Aug 23, 2026Updated last month
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆22Nov 2, 2023Updated 2 years ago
- ☆23Oct 6, 2022Updated 4 years ago
- ☆18Aug 9, 2019Updated 7 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.
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 3 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- The nPYc-Toolbox defines objects for representing, and implements functions to manipulate and display, metabolic profiling datasets.☆25Jul 23, 2026Updated 2 months ago
- ☆15Aug 15, 2026Updated 2 months ago
- ☆20May 25, 2020Updated 6 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- ☆59Jul 16, 2021Updated 5 years ago
- ☆14Jun 14, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Oct 11, 2021Updated 5 years ago
- A deep learning framework for predicting chemical synthesis☆27Aug 12, 2024Updated 2 years ago
- ☆17Apr 14, 2024Updated 2 years ago
- ☆11Nov 11, 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
- Ensemble learning with graph neural networks for disease module discovery and classification☆11Nov 5, 2023Updated 2 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- comparing drug classification methods☆21Feb 8, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆18Oct 13, 2026Updated last week
- Classification of White Blood Cells in Peripheral Smear Images☆19Apr 28, 2022Updated 4 years ago
- Testing of Neural Topic Modeling for Japanese articles☆13Jul 24, 2019Updated 7 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆19Jun 19, 2023Updated 3 years ago
- Deep cross-model between MS/MS spectra and structures for unknown metabolite identification☆15Dec 11, 2025Updated 10 months ago
- ☆12Mar 18, 2024Updated 2 years ago