QSARtuna: QSAR model building with the optuna framework
Physicochemical properties, indices and descriptors for amino-acid sequences.
Exploring QSAR Models for Activity-Cliff Prediction
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
Quantitative structure activity relationship models (QSAR models) using 6 molecular descriptors of 908 chemicals to predict quantitative acute aquatic toxicity (LC50 value) towards the fish Pimephales promelas (fathead minnow).
Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.
A modular inverse QSAR pipeline
A comprehensive computational pipeline that bridges single-cell genomics and cheminformatics to accelerate Alzheimer's Disease research. This project integrates advanced bioinformatics and machine learning to create a seamless workflow from raw single-cell RNA sequencing data to predictive drug discovery models.
Code for paper
Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.
Exploring QSAR: From Data Collection to Structure-Activity Relationship Analysis
Automatic QSAR workflow for Python
Estimate maximum performance bounds based on experimental errors for ML datasets
Machine Learning for Scientific coding
C. Tong List of Selected Publications & Abstracts
Drug Discovery Methods | Drug Designing Pipelines
Linear regression model using gradient descent algorithm for weight estimation of QSAR Biodegradation
GraphEGFR source codes and datasets
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