Fully working version

Mechanistic QSAR models for key human health endpoints

Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. http://link.springer.com/10.1007/s10822-019-00228-6

Classify acetylcholinesterase inhibitor with LightGBM

Supplementary repository to the publication "Hybrid machine learning and experimental studies of antiviral potential of ionic liquids against P100, MS2, and Phi6"

Prediction of partition coefficient

self learning and reference material on QSAR moleculear modelling

Descriptive analysis and QSAR modelling for tox_21 datasets

Automatic QSAR workflow for Python

Machine learning models to obtain drug candidates for Diabetes and Pompe's disease

AI-based Quantitative structure Activity relationship study for Alzheimer's disease

Vega integration inside the QSAR Toolbox

Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs

Predict Skin Irritation based on pIC50 using command-line tool application

Wrapper to leverage cheminformatics tasks within scikit-learn workflows

Script to generate, search, draw Klekota-Roth fingerprints

Master Thesis Unisa-Ensicaen

Dataset used in Tox24 challenge

Nextcast: a software suite to analyse and model toxicogenomics data

This repository contains supplementary materials for the Alternative to Laboratory Animals publication about data reproducibility in animal testing and the impact of data curation on machine learning models.