Automated QSAR based on multiple small molecule descriptors
☆44Nov 18, 2024Updated last year
Alternatives and similar repositories for zaira-chem
Users that are interested in zaira-chem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Mar 2, 2026Updated 3 weeks ago
- Privacy preserving machine learning for small molecule data☆13Mar 2, 2026Updated 3 weeks ago
- ☆21Oct 2, 2024Updated last year
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆36Jun 8, 2025Updated 9 months ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 11 months ago
- 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.
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.☆295Mar 16, 2026Updated 2 weeks ago
- ☆13Jul 25, 2025Updated 8 months ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆13Jan 15, 2026Updated 2 months ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆23Jul 27, 2021Updated 4 years ago
- ☆21May 15, 2025Updated 10 months ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 6 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- ☆16Sep 26, 2025Updated 6 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 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
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 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.
- 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☆13May 8, 2020Updated 5 years ago
- ☆11Apr 22, 2024Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- 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 last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆71Jan 8, 2023Updated 3 years ago
- Package for pooling the results from (dependent) tests☆12Dec 1, 2025Updated 3 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- 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
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- ☆42Jun 3, 2025Updated 9 months ago
- 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 9 months ago
- ☆18Apr 11, 2023Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆121Jul 3, 2025Updated 8 months ago
- An R shiny app to explore the influence of the normality and independence assumptions (and their violation) on the validity (i.e. the typ…☆13Aug 24, 2020Updated 5 years ago