QSARtuna: QSAR model building with the optuna framework

• UpdatedOct 25, 2024
• Jupyter Notebook

Physicochemical properties, indices and descriptors for amino-acid sequences.

• UpdatedSep 9, 2024
• Python

Exploring QSAR Models for Activity-Cliff Prediction

• UpdatedMay 17, 2024
• Jupyter Notebook

Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.

• UpdatedNov 14, 2024
• Jupyter Notebook

This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.

• UpdatedJul 21, 2022

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.

• UpdatedJul 6, 2023
• Jupyter Notebook

Code for paper

• UpdatedMar 17, 2023
• Jupyter Notebook

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).

• UpdatedDec 4, 2022
• Jupyter Notebook

A modular inverse QSAR pipeline

• UpdatedSep 1, 2024
• Python

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)

• UpdatedJun 16, 2021

Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.

• UpdatedMay 23, 2021
• Jupyter Notebook

Exploring QSAR: From Data Collection to Structure-Activity Relationship Analysis

• UpdatedJun 7, 2023
• Jupyter Notebook

Estimate maximum performance bounds based on experimental errors for ML datasets

• UpdatedMay 30, 2024
• Jupyter Notebook

C. Tong List of Selected Publications & Abstracts

• UpdatedFeb 7, 2025

Automatic QSAR workflow for Python

• UpdatedMay 30, 2024
• Python

Code used in the elective course Advanced Computational Methods in Drug Discovery: AI and Physics-Based Simulations at Leiden University.

• UpdatedDec 9, 2024
• Jupyter Notebook

Linear regression model using gradient descent algorithm for weight estimation of QSAR Biodegradation

• UpdatedDec 21, 2024
• Jupyter Notebook

MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

• UpdatedMar 18, 2023
• Java

This package facilitates developing Quantitative Structure-Activity Relationship (QSAR) models using the SEND database. It streamlines data acquisition, preprocessing, descriptor calculation, and model evaluation, enabling researchers to efficiently explore molecular descriptors and create robust predictive models.

• UpdatedDec 26, 2024
• Jupyter Notebook

Predicting biodegradability using QSAR models with K-Nearest Neighbors, Decision Tree, Neural Network, Logistic Regression

• UpdatedDec 21, 2024
• Jupyter Notebook