Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
☆24Apr 14, 2020Updated 6 years ago
Alternatives and similar repositories for automated-qsar-framework
Users that are interested in automated-qsar-framework are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 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.
- Repository of codes and data for Estrogen Receptor Alpha QSAR modeling☆18Mar 27, 2018Updated 8 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last month
- ☆17Dec 13, 2020Updated 5 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Pan-cancer quantification of neoantigen-mediated immunoediting in cancer evolution☆14May 4, 2022Updated 3 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 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.
- ☆10Apr 22, 2019Updated 7 years ago
- The RDKit nodes for the KNIME Analytics Platform☆27Nov 6, 2025Updated 5 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- 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
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆125Jul 3, 2025Updated 10 months ago
- 🏖️ The EGF Collection of Useful Bio Apps - Web demos of EGF software☆20Dec 10, 2022Updated 3 years ago
- ☆10May 17, 2021Updated 4 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 8 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆16May 11, 2016Updated 9 years ago
- Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction☆10Mar 16, 2023Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Feb 7, 2026Updated 2 months ago
- Python Toolbox For Rosetta Silent Files Processing☆10Aug 2, 2021Updated 4 years ago
- Peptide Virtual Screening Pipeline☆14Jul 3, 2019Updated 6 years ago
- ☆32Jun 8, 2022Updated 3 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 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.
- ☆38Mar 8, 2024Updated 2 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- ☆13Aug 5, 2025Updated 8 months ago
- Emap2sec is a computational tool to identify protein secondary structures☆16Jul 31, 2024Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 5 years ago
- ☆15Jan 27, 2025Updated last year
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago