Physicochemical properties, indices and descriptors for amino-acid sequences.
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Sep 4, 2025 - Python
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qsar-models
Here are 30 public repositories matching this topic...
Exploring QSAR Models for Activity-Cliff Prediction
machine-learning deep-learning k-nearest-neighbours morgan-fingerprints supervised-machine-learning random-forests circular-fingerprints graph-neural-networks molecular-representation multilayer-perceptrons qsar-models extended-connectivity-fingerprints molecular-property-prediction graph-isomorphism-networks activity-cliffs activity-cliff-prediction physicochemical-descriptors binding-affinity-prediction
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May 17, 2024 - Jupyter Notebook
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
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Apr 25, 2025 - Jupyter Notebook
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.
python flask machine-learning bioinformatics rna-seq r cheminformatics bioinformatics-pipeline drug-discovery single-cell alzheimers-disease qsar-models cellchat milor qsar-modeling
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Jul 13, 2025 - Jupyter Notebook
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
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Jul 21, 2022
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).
mysql python heroku flask machine-learning database cheminformatics jinja front-end-development qsar-models
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Dec 4, 2022 - Jupyter Notebook
Code for paper
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Mar 17, 2023 - Jupyter Notebook
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.
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Jul 6, 2023 - Jupyter Notebook
A modular inverse QSAR pipeline
machine-learning julia keras computational-biology python3 computational-chemistry drug-discovery drug-design pharmacokinetics keras-tensorflow qsar tensorflow2 qsar-models
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Sep 1, 2024 - Python
Estimate maximum performance bounds based on experimental errors for ML datasets
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May 30, 2024 - Jupyter Notebook
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)
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Jun 16, 2021
Exploring QSAR: From Data Collection to Structure-Activity Relationship Analysis
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Jun 7, 2023 - Jupyter Notebook
Drug Discovery Methods | Drug Designing Pipelines
modeling structure drug-discovery drug-repurposing drug drug-design qsar cadd modeling-and-simulation qsar-models
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Nov 13, 2024 - Jupyter Notebook
Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.
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May 23, 2021 - Jupyter Notebook
Phytochemicals with antiviral activity against dengue
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Nov 2, 2025 - Python
Predicting biodegradability using QSAR models with K-Nearest Neighbors, Decision Tree, Neural Network, Logistic Regression
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Dec 21, 2024 - Jupyter Notebook
C. Tong List of Selected Publications & Abstracts
statistics physics machinelearning mass-spectrometry nonlinear-dynamics hydrodynamics atmospheric-science imaging acoustics qsar-models gyrostat veterinary-microbiology
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Aug 18, 2026
Machine Learning for Scientific coding
deep-learning neural-network machine-learning-algorithms supervised-learning drug-discovery drug-target-interactions qsar-models
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Apr 26, 2025 - Jupyter Notebook
GraphEGFR source codes and datasets
deep-learning drug-discovery transfer-learning multi-task-learning graph-attention-networks egfr graph-neural-networks qsar-models egfr-mutant
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Aug 13, 2025 - Python
Linear regression model using gradient descent algorithm for weight estimation of QSAR Biodegradation
python data-science machine-learning linear-regression supervised-learning gradient-descent gradient-descent-algorithm biodegradability qsar-models
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Dec 21, 2024 - Jupyter Notebook
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