Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
☆14Sep 27, 2020Updated 6 years ago
Alternatives and similar repositories for BBB_calculator
Users that are interested in BBB_calculator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆14Jan 11, 2022Updated 4 years ago
- This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands tha…☆10Dec 23, 2020Updated 5 years ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 7 months ago
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated last year
- repository for "GPCRact: a hierarchical framework for predicting ligand-induced GPCR activity via allosteric communication modeling"☆24Aug 30, 2026Updated 2 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- ☆10Nov 10, 2024Updated last year
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 4 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 6 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.
- ☆40Feb 20, 2026Updated 8 months ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- A Bio2BEL package for DrugBank (https://www.drugbank.ca)☆10Dec 14, 2020Updated 5 years ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 4 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆81Jun 20, 2024Updated 2 years ago
- A Bio2BEL package for integrating pathway-related information from KEGG in BEL☆13Feb 11, 2022Updated 4 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- Unofficial GRAFF tutorial and implementation in PyG☆12May 29, 2023Updated 3 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.
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Jun 17, 2024Updated 2 years ago
- Large-scale language model used for optimizing molecules☆11Mar 11, 2026Updated 7 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Processing high-throughput drug indication resources.☆21Mar 15, 2016Updated 10 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆12Sep 19, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 3 years ago
- Model-based Analysis of Protein Degradability☆12Aug 30, 2021Updated 5 years ago
- Methods for mapping genomic data onto 3D protein structure.☆28May 17, 2022Updated 4 years ago
- A Functional Reactive Programming framework for Scala☆13Mar 12, 2013Updated 13 years ago
- ☆13Jul 14, 2025Updated last year
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆82Sep 10, 2025Updated last year