Out-of-the-box automated machine learning for (Q)SAR models, predicting properties from chemical structures.
☆45Jul 7, 2026Updated 3 weeks ago
Alternatives and similar repositories for zaira-chem-v1
Users that are interested in zaira-chem-v1 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 5 months ago
- Privacy-preserving machine learning for small molecule data using fully homomorphic encryption.☆13Mar 2, 2026Updated 5 months ago
- ☆23Oct 2, 2024Updated last year
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆10Apr 22, 2019Updated 7 years ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆16Jul 12, 2026Updated 3 weeks ago
- ☆13Jul 25, 2025Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 years ago
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆40Jun 8, 2025Updated last year
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 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.
- The Ersilia Model Hub, an open-source repository and CLI of AI/ML models for infectious and neglected disease research.☆306Updated this week
- ☆15Aug 8, 2025Updated 11 months ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 7 years ago
- ☆17Sep 26, 2025Updated 10 months ago
- ☆11Apr 22, 2024Updated 2 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Chemical Space Visualization☆21Mar 18, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆24Jul 27, 2021Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Partial Charge assignment for Molecular Dynamics☆24May 26, 2026Updated 2 months ago
- ☆22May 15, 2025Updated last year
- 本项目是一个由我个人开发的python机器学习项目，数据在PCA降维后基于ELM、SVR、随机森林、LSTM的北京游客预测，对比了四种机器学习算法的预测效果。☆13Jun 27, 2025Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 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.
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- Package for pooling the results from (dependent) tests☆12Dec 1, 2025Updated 8 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago