The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
☆41Jun 12, 2026Updated this week
Alternatives and similar repositories for ncats-adme
Users that are interested in ncats-adme are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆50May 22, 2026Updated 3 weeks ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆16Mar 20, 2023Updated 3 years ago
- Official repository for multitask deep learning models.☆19Updated this week
- 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.
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆21Sep 20, 2025Updated 8 months 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.
- ☆13Nov 26, 2024Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆49Jan 10, 2024Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆320Feb 22, 2026Updated 3 months ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- ☆13Jun 23, 2025Updated 11 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Machine learning workflows for the OpenADMET project☆52Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- active learning for accelerated high-throughput virtual screening☆208Jun 15, 2024Updated 2 years ago
- CReM: chemically reasonable mutations framework☆274Mar 17, 2026Updated 2 months ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 6 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 8 months ago